(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine

C86H176N12O2 — CID 161068465

IUPAC(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C2CCC(OC2)[C@@H]1C.CC(C)N1C2CCC(OC2)[C@H]1C.CC(C)N1CC2CC2[C@@H]1C.CC(C)N1CC2CC2[C@H]1C.CC(C)N1CCC[C@@H]1C.CC(C)N1CCC[C@H]1C.CC(C)N1CCN(C)C[C@@H]1C.CC(C)N1CCN(C)C[C@H]1C.CC(C)N1CC[C@@H]1C.CC(C)N1CC[C@H]1C
InChIInChI=1S/2C10H19NO.2C9H20N2.2C9H17N.2C8H17N.2C7H15N/c2*1-7(2)11-8(3)10-5-4-9(11)6-12-10;2*1-8(2)11-6-5-10(4)7-9(11)3;2*1-6(2)10-5-8-4-9(8)7(10)3;2*1-7(2)9-6-4-5-8(9)3;2*1-6(2)8-5-4-7(8)3/h2*7-10H,4-6H2,1-3H3;2*8-9H,5-7H2,1-4H3;2*6-9H,4-5H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3/t2*8-,9?,10?;2*9-;2*7-,8?,9?;2*8-;2*7-/m1010101010/s1
InChIKeyUEIMXKODYGPSNA-LWDNBIPUSA-N
MW1410.44 g/mol
LogP15.56
Rot. Bonds10

About (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine

(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine (PubChem CID 161068465) has the molecular formula C86H176N12O2 and a molecular weight of 1410.44 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine
PubChem CID161068465
Molecular FormulaC86H176N12O2
Molecular Weight1410.44 g/mol
Exact Mass1409.40
IUPAC Name(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine
SMILESCC(C)N1C2CCC(OC2)[C@@H]1C.CC(C)N1C2CCC(OC2)[C@H]1C.CC(C)N1CC2CC2[C@@H]1C.CC(C)N1CC2CC2[C@H]1C.CC(C)N1CCC[C@@H]1C.CC(C)N1CCC[C@H]1C.CC(C)N1CCN(C)C[C@@H]1C.CC(C)N1CCN(C)C[C@H]1C.CC(C)N1CC[C@@H]1C.CC(C)N1CC[C@H]1C
InChIInChI=1S/2C10H19NO.2C9H20N2.2C9H17N.2C8H17N.2C7H15N/c2*1-7(2)11-8(3)10-5-4-9(11)6-12-10;2*1-8(2)11-6-5-10(4)7-9(11)3;2*1-6(2)10-5-8-4-9(8)7(10)3;2*1-7(2)9-6-4-5-8(9)3;2*1-6(2)8-5-4-7(8)3/h2*7-10H,4-6H2,1-3H3;2*8-9H,5-7H2,1-4H3;2*6-9H,4-5H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3/t2*8-,9?,10?;2*9-;2*7-,8?,9?;2*8-;2*7-/m1010101010/s1
InChIKeyUEIMXKODYGPSNA-LWDNBIPUSA-N
XLogP15.56
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.44
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine?
The IUPAC name of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine (CID 161068465) is (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine?
The canonical SMILES for (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine is CC(C)N1C2CCC(OC2)[C@@H]1C.CC(C)N1C2CCC(OC2)[C@H]1C.CC(C)N1CC2CC2[C@@H]1C.CC(C)N1CC2CC2[C@H]1C.CC(C)N1CCC[C@@H]1C.CC(C)N1CCC[C@H]1C.CC(C)N1CCN(C)C[C@@H]1C.CC(C)N1CCN(C)C[C@H]1C.CC(C)N1CC[C@@H]1C.CC(C)N1CC[C@H]1C.
What is the InChIKey of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine?
The InChIKey is UEIMXKODYGPSNA-LWDNBIPUSA-N. The full InChI is InChI=1S/2C10H19NO.2C9H20N2.2C9H17N.2C8H17N.2C7H15N/c2*1-7(2)11-8(3)10-5-4-9(11)6-12-10;2*1-8(2)11-6-5-10(4)7-9(11)3;2*1-6(2)10-5-8-4-9(8)7(10)3;2*1-7(2)9-6-4-5-8(9)3;2*1-6(2)8-5-4-7(8)3/h2*7-10H,4-6H2,1-3H3;2*8-9H,5-7H2,1-4H3;2*6-9H,4-5H2,1-3H3;2*7-8H,4-6H2,1-3H3;2*6-7H,4-5H2,1-3H3/t2*8-,9?,10?;2*9-;2*7-,8?,9?;2*8-;2*7-/m1010101010/s1.
What are the key properties of (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine?
(2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine has a molecular weight of 1410.44 g/mol, XLogP of 15.56, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-propan-2-ylpiperazine;(2R)-2,4-dimethyl-1-propan-2-ylpiperazine;(2S)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;(2R)-2-methyl-1-propan-2-ylazetidine;(2S)-2-methyl-1-propan-2-ylazetidine;(6S)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(6R)-6-methyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;(2R)-2-methyl-1-propan-2-ylpyrrolidine;(2S)-2-methyl-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 161068465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).