(2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine

C34H71N3O — CID 158461176

IUPAC(2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
SMILESCC(C)[C@@H]1CCC(C)N1C(C)C.CC1C[C@@H](C(C)C)N(C(C)C)C1.COCC1C[C@@H](C(C)C)N(C(C)C)C1
InChIInChI=1S/C12H25NO.2C11H23N/c1-9(2)12-6-11(8-14-5)7-13(12)10(3)4;1-8(2)11-6-10(5)7-12(11)9(3)4;1-8(2)11-7-6-10(5)12(11)9(3)4/h9-12H,6-8H2,1-5H3;2*8-11H,6-7H2,1-5H3/t11?,12-;2*10?,11-/m000/s1
InChIKeyHFEQIAOUBXFTOF-XNHIIGGGSA-N
MW537.96 g/mol
LogP8.05
Rot. Bonds8

About (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine

(2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine (PubChem CID 158461176) has the molecular formula C34H71N3O and a molecular weight of 537.96 g/mol. Its IUPAC name is (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
PubChem CID158461176
Molecular FormulaC34H71N3O
Molecular Weight537.96 g/mol
Exact Mass537.56
IUPAC Name(2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine
SMILESCC(C)[C@@H]1CCC(C)N1C(C)C.CC1C[C@@H](C(C)C)N(C(C)C)C1.COCC1C[C@@H](C(C)C)N(C(C)C)C1
InChIInChI=1S/C12H25NO.2C11H23N/c1-9(2)12-6-11(8-14-5)7-13(12)10(3)4;1-8(2)11-6-10(5)7-12(11)9(3)4;1-8(2)11-7-6-10(5)12(11)9(3)4/h9-12H,6-8H2,1-5H3;2*8-11H,6-7H2,1-5H3/t11?,12-;2*10?,11-/m000/s1
InChIKeyHFEQIAOUBXFTOF-XNHIIGGGSA-N
XLogP8.05
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
The IUPAC name of (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine (CID 158461176) is (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine.
What is the SMILES notation for (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
The canonical SMILES for (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine is CC(C)[C@@H]1CCC(C)N1C(C)C.CC1C[C@@H](C(C)C)N(C(C)C)C1.COCC1C[C@@H](C(C)C)N(C(C)C)C1.
What is the InChIKey of (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
The InChIKey is HFEQIAOUBXFTOF-XNHIIGGGSA-N. The full InChI is InChI=1S/C12H25NO.2C11H23N/c1-9(2)12-6-11(8-14-5)7-13(12)10(3)4;1-8(2)11-6-10(5)7-12(11)9(3)4;1-8(2)11-7-6-10(5)12(11)9(3)4/h9-12H,6-8H2,1-5H3;2*8-11H,6-7H2,1-5H3/t11?,12-;2*10?,11-/m000/s1.
What are the key properties of (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine?
(2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine has a molecular weight of 537.96 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(methoxymethyl)-1,2-di(propan-2-yl)pyrrolidine;(2S)-4-methyl-1,2-di(propan-2-yl)pyrrolidine;(5S)-2-methyl-1,5-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 158461176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).