benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate

C18H23NO4 — CID 134398280

IUPACbenzyl 5-(cyclohexylamino)-2,5-dioxopentanoate
SMILESO=C(CCC(=O)C(=O)OCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H23NO4/c20-16(18(22)23-13-14-7-3-1-4-8-14)11-12-17(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21)
InChIKeyWYQLWEJWBOKXQH-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.53
Rot. Bonds7

About benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate

benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate (PubChem CID 134398280) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate.

Molecular Properties

Compound Namebenzyl 5-(cyclohexylamino)-2,5-dioxopentanoate
PubChem CID134398280
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namebenzyl 5-(cyclohexylamino)-2,5-dioxopentanoate
SMILESO=C(CCC(=O)C(=O)OCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H23NO4/c20-16(18(22)23-13-14-7-3-1-4-8-14)11-12-17(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21)
InChIKeyWYQLWEJWBOKXQH-UHFFFAOYSA-N
XLogP2.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
N-benzyl-4-[2-(cyclohexylcarbamoyl)hydrazinyl]-4-oxobutanamide
CID 2959299
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylacetamide
CID 51160966
3-(2-aminophenoxy)-N-cyclohexylpropanamide
CID 54915855
N-(4-aminocyclohexyl)-3-phenylmethoxypropanamide;hydrochloride
CID 119475599
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate?
The IUPAC name of benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate (CID 134398280) is benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate.
What is the SMILES notation for benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate?
The canonical SMILES for benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate is O=C(CCC(=O)C(=O)OCc1ccccc1)NC1CCCCC1.
What is the InChIKey of benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate?
The InChIKey is WYQLWEJWBOKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(18(22)23-13-14-7-3-1-4-8-14)11-12-17(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21).
What are the key properties of benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate?
benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate has a molecular weight of 317.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(cyclohexylamino)-2,5-dioxopentanoate is sourced from PubChem (CID 134398280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).