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

C20H27NO4 — CID 70538797

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 Namebenzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate
PubChem CID70538797
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namebenzyl 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
XLogP3.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl 3-(cyclohexanecarbonylamino)-4-oxopentanoate
CID 10882117
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S)-3-(dimethylamino)-4-[2-(dimethylamino)ethyl-methylamino]-4-oxobutanoate
CID 67989747
(3S)-3-[[(2S)-2-cyclopentyl-2-[methyl-[1-(phenylmethoxycarbonylamino)cyclopentanecarbonyl]amino]acetyl]-methylamino]-4-oxopentanoic acid
CID 167545972

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).