[2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate

C14H16N2O5 — CID 2085280

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCC1
InChIInChI=1S/C14H16N2O5/c17-13(15-11-5-1-2-6-11)9-21-14(18)10-4-3-7-12(8-10)16(19)20/h3-4,7-8,11H,1-2,5-6,9H2,(H,15,17)
InChIKeyWTMIHUQJQJHGEK-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.81
Rot. Bonds5

About [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate

[2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate (PubChem CID 2085280) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate
PubChem CID2085280
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCC1
InChIInChI=1S/C14H16N2O5/c17-13(15-11-5-1-2-6-11)9-21-14(18)10-4-3-7-12(8-10)16(19)20/h3-4,7-8,11H,1-2,5-6,9H2,(H,15,17)
InChIKeyWTMIHUQJQJHGEK-UHFFFAOYSA-N
XLogP1.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Metabutethamine
CID 11115
N-[2-(benzyloxy)ethyl]-3,5-dinitrobenzamide
CID 563554
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-methyl-3-nitrobenzoate
CID 2356259
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2388958
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515
[2-Oxo-2-(pentan-2-ylamino)ethyl] 3-(methanesulfonamido)benzoate
CID 3952899
[2-(Benzylcarbamoylamino)-2-oxoethyl] 4-fluoro-3-nitrobenzoate
CID 9509044
N-[2-[(2-fluorophenyl)methoxy]ethyl]-3,5-dinitrobenzamide
CID 58357452
Metabutethamine Hydrochloride
CID 11114

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate (CID 2085280) is [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is WTMIHUQJQJHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(15-11-5-1-2-6-11)9-21-14(18)10-4-3-7-12(8-10)16(19)20/h3-4,7-8,11H,1-2,5-6,9H2,(H,15,17).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 292.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 2085280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).