[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid

C14H20N2O2 — CID 137369868

IUPAC[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
SMILESC[C@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)O
InChIInChI=1S/C14H20N2O2/c1-11-7-8-16(10-13(11)15-14(17)18)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyUMEPCDHPTVWXMU-WCQYABFASA-N
MW248.33 g/mol
LogP2.16
Rot. Bonds3

About [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid

[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid (PubChem CID 137369868) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
PubChem CID137369868
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
SMILESC[C@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)O
InChIInChI=1S/C14H20N2O2/c1-11-7-8-16(10-13(11)15-14(17)18)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyUMEPCDHPTVWXMU-WCQYABFASA-N
XLogP2.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932
N-(1-benzyl-4-methylpiperidin-3-yl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 126830322
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
[(8R)-5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl]carbamic acid
CID 20792051
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol
CID 164977520
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
N-(1-benzyl-3-methylpiperidin-4-yl)furan-2-carboxamide
CID 136512736

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid (CID 137369868) is [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid is C[C@H]1CCN(Cc2ccccc2)C[C@H]1NC(=O)O.
What is the InChIKey of [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid?
The InChIKey is UMEPCDHPTVWXMU-WCQYABFASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-7-8-16(10-13(11)15-14(17)18)9-12-5-3-2-4-6-12/h2-6,11,13,15H,7-10H2,1H3,(H,17,18)/t11-,13+/m0/s1.
What are the key properties of [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid?
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid has a molecular weight of 248.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 137369868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).