benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate

C24H30N2O3 — CID 59893762

IUPACbenzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(NCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O3/c27-23(25-17-9-7-13-20-11-3-1-4-12-20)22-16-8-10-18-26(22)24(28)29-19-21-14-5-2-6-15-21/h1-6,11-12,14-15,22H,7-10,13,16-19H2,(H,25,27)/t22-/m0/s1
InChIKeyAWLWVHJGWNKBKP-QFIPXVFZSA-N
MW394.51 g/mol
LogP4.32
Rot. Bonds8

About benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate

benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate (PubChem CID 59893762) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
PubChem CID59893762
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Namebenzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
SMILESO=C(NCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H30N2O3/c27-23(25-17-9-7-13-20-11-3-1-4-12-20)22-16-8-10-18-26(22)24(28)29-19-21-14-5-2-6-15-21/h1-6,11-12,14-15,22H,7-10,13,16-19H2,(H,25,27)/t22-/m0/s1
InChIKeyAWLWVHJGWNKBKP-QFIPXVFZSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 11732411
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate (CID 59893762) is benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate is O=C(NCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is AWLWVHJGWNKBKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O3/c27-23(25-17-9-7-13-20-11-3-1-4-12-20)22-16-8-10-18-26(22)24(28)29-19-21-14-5-2-6-15-21/h1-6,11-12,14-15,22H,7-10,13,16-19H2,(H,25,27)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate?
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 59893762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).