methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate

C14H18N2O2 — CID 6931364

IUPACmethyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate
SMILES[H]/N=C1\CCN(Cc2ccccc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C14H18N2O2/c1-18-14(17)12-10-16(8-7-13(12)15)9-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/b15-13+/t12-/m0/s1
InChIKeyXXLUTMHSBSWSBV-PRSJPOKTSA-N
MW246.31 g/mol
LogP1.70
Rot. Bonds3

About methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate

methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate (PubChem CID 6931364) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate
PubChem CID6931364
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate
SMILES[H]/N=C1\CCN(Cc2ccccc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C14H18N2O2/c1-18-14(17)12-10-16(8-7-13(12)15)9-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/b15-13+/t12-/m0/s1
InChIKeyXXLUTMHSBSWSBV-PRSJPOKTSA-N
XLogP1.70
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylate
CID 56771989
methyl 4-oxo-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 56687128
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
methyl 1-[(3,4-diethoxyphenyl)methyl]-4-oxopiperidine-3-carboxylate
CID 56771997
methyl 1-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 112631199
methyl 1-[(4-ethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 78992354
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate (CID 6931364) is methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate is [H]/N=C1\CCN(Cc2ccccc2)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate?
The InChIKey is XXLUTMHSBSWSBV-PRSJPOKTSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-18-14(17)12-10-16(8-7-13(12)15)9-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/b15-13+/t12-/m0/s1.
What are the key properties of methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate?
methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-benzyl-4-iminopiperidine-3-carboxylate is sourced from PubChem (CID 6931364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).