Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate

Name: Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₇NO₄ — CID 70538797

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACbenzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate

SMILESCC(=O)C(CC(=O)OCc1ccccc1)N(C)C(=O)C1CCCCC1

InChIInChI=1S/C20H27NO4/c1-15(22)18(21(2)20(24)17-11-7-4-8-12-17)13-19(23)25-14-16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-14H2,1-2H3

InChIKeyJZQUGDSQOPNSAO-UHFFFAOYSA-N

MW345.44 g/mol

LogP3.12

Rot. Bonds7

About Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate

Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate (PubChem CID 70538797) has the molecular formula C₂₀H₂₇NO₄ and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate.

Molecular Properties

Compound Name	Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate
PubChem CID	70538797
Molecular Formula	C₂₀H₂₇NO₄
Molecular Weight	345.44 g/mol
Exact Mass	345.19
IUPAC Name	benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate
SMILES	CC(=O)C(CC(=O)OCc1ccccc1)N(C)C(=O)C1CCCCC1
InChI	InChI=1S/C20H27NO4/c1-15(22)18(21(2)20(24)17-11-7-4-8-12-17)13-19(23)25-14-16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-14H2,1-2H3
InChIKey	JZQUGDSQOPNSAO-UHFFFAOYSA-N
XLogP	3.12
TPSA	63.68 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.44
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate?

The IUPAC name of Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate (CID 70538797) is benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate.

What is the SMILES notation for Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate?

The canonical SMILES for Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate is CC(=O)C(CC(=O)OCc1ccccc1)N(C)C(=O)C1CCCCC1.

What is the InChIKey of Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate?

The InChIKey is JZQUGDSQOPNSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(22)18(21(2)20(24)17-11-7-4-8-12-17)13-19(23)25-14-16-9-5-3-6-10-16/h3,5-6,9-10,17-18H,4,7-8,11-14H2,1-2H3.

What are the key properties of Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate?

Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate has a molecular weight of 345.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate is sourced from PubChem (CID 70538797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 70538797 — identifiers, structure, computed properties (public domain)

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