(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate

C19H27NO3 — CID 10062714

IUPAC(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyONABDOMWRCXLPX-KRWDZBQOSA-N
MW317.43 g/mol
LogP4.03
Rot. Bonds8

About (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate

(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate (PubChem CID 10062714) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate
PubChem CID10062714
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIInChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
InChIKeyONABDOMWRCXLPX-KRWDZBQOSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate?
The IUPAC name of (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate (CID 10062714) is (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate is CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1.
What is the InChIKey of (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate?
The InChIKey is ONABDOMWRCXLPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate?
(1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylcyclopentyl) N-[(2S)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 10062714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).