benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate

C27H28N2O3 — CID 86675003

IUPACbenzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCC(=NOCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C27H28N2O3/c30-27(31-20-23-12-6-2-7-13-23)26-17-16-25(28-32-21-24-14-8-3-9-15-24)19-29(26)18-22-10-4-1-5-11-22/h1-15,26H,16-21H2/t26-/m0/s1
InChIKeyVZXNXJOBYXOUOQ-SANMLTNESA-N
MW428.53 g/mol
LogP4.97
Rot. Bonds8

About benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate

benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate (PubChem CID 86675003) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
PubChem CID86675003
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namebenzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCC(=NOCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C27H28N2O3/c30-27(31-20-23-12-6-2-7-13-23)26-17-16-25(28-32-21-24-14-8-3-9-15-24)19-29(26)18-22-10-4-1-5-11-22/h1-15,26H,16-21H2/t26-/m0/s1
InChIKeyVZXNXJOBYXOUOQ-SANMLTNESA-N
XLogP4.97
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 137497753
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
(2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylic acid
CID 154721713
benzyl (3S)-4-benzyl-6,6-dimethylmorpholine-3-carboxylate
CID 59337560
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
[3-[3-(hydroxymethyl)phenyl]phenyl]methyl (2S,5Z)-5-phenylmethoxyiminopiperidine-2-carboxylate
CID 145375410
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate (CID 86675003) is benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCC(=NOCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate?
The InChIKey is VZXNXJOBYXOUOQ-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N2O3/c30-27(31-20-23-12-6-2-7-13-23)26-17-16-25(28-32-21-24-14-8-3-9-15-24)19-29(26)18-22-10-4-1-5-11-22/h1-15,26H,16-21H2/t26-/m0/s1.
What are the key properties of benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate?
benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-benzyl-5-phenylmethoxyiminopiperidine-2-carboxylate is sourced from PubChem (CID 86675003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).