tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine

C32H65N5O4 — CID 158806682

IUPACtert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1CCNC[C@@H]1C.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N2O2.C11H21NO2.C8H18N2/c1-10(2)15-8-7-14(9-11(15)3)12(16)17-13(4,5)6;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-7(2)10-5-4-9-6-8(10)3/h10-11H,7-9H2,1-6H3;9H,5-8H2,1-4H3;7-9H,4-6H2,1-3H3/t11-;9-;8-/m010/s1
InChIKeyIUDVHMMAXYWXBF-JHQLOILGSA-N
MW583.90 g/mol
LogP5.68
Rot. Bonds2

About tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine

tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine (PubChem CID 158806682) has the molecular formula C32H65N5O4 and a molecular weight of 583.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine.

Molecular Properties

Compound Nametert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine
PubChem CID158806682
Molecular FormulaC32H65N5O4
Molecular Weight583.90 g/mol
Exact Mass583.50
IUPAC Nametert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1CCNC[C@@H]1C.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H26N2O2.C11H21NO2.C8H18N2/c1-10(2)15-8-7-14(9-11(15)3)12(16)17-13(4,5)6;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-7(2)10-5-4-9-6-8(10)3/h10-11H,7-9H2,1-6H3;9H,5-8H2,1-4H3;7-9H,4-6H2,1-3H3/t11-;9-;8-/m010/s1
InChIKeyIUDVHMMAXYWXBF-JHQLOILGSA-N
XLogP5.68
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.90
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine with MolForge

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Related Compounds

Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 4-(3-(piperidin-4-yl)propyl)piperazine-1-carboxylate
CID 165655223
Tert-butyl 4-(3-(piperazin-1-yl)propyl)piperidine-1-carboxylate
CID 165881318
Ditert-butyl 2-methyl-1,4,9-triazaspiro[5.5]undecane-4,9-dicarboxylate
CID 134851747
trans-1-Boc-5-(trifluoromethyl)piperidin-3-amine
CID 177808923
cis-1-Boc-5-(trifluoromethyl)piperidin-3-amine
CID 177808926
1,4-Bis[(1-tert-butoxycarbonyl-4-piperidinyl)methyl]piperazine
CID 18770426
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
(1S,4S)-tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 45789462
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
Tert-butyl 4-[4-methyl-1-(propan-2-ylamino)pentan-2-yl]piperazine-1-carboxylate
CID 58780638
Tert-butyl 4-(3-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 59427391

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine?
The IUPAC name of tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine (CID 158806682) is tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine.
What is the SMILES notation for tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine?
The canonical SMILES for tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine is CC(C)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)N1CCNC[C@@H]1C.C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine?
The InChIKey is IUDVHMMAXYWXBF-JHQLOILGSA-N. The full InChI is InChI=1S/C13H26N2O2.C11H21NO2.C8H18N2/c1-10(2)15-8-7-14(9-11(15)3)12(16)17-13(4,5)6;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-7(2)10-5-4-9-6-8(10)3/h10-11H,7-9H2,1-6H3;9H,5-8H2,1-4H3;7-9H,4-6H2,1-3H3/t11-;9-;8-/m010/s1.
What are the key properties of tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine?
tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine has a molecular weight of 583.90 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine is sourced from PubChem (CID 158806682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).