[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C14H15ClN2O5 — CID 2391082

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCC1
InChIInChI=1S/C14H15ClN2O5/c15-11-6-5-9(7-12(11)17(20)21)14(19)22-8-13(18)16-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,16,18)
InChIKeyBCIVAVMGEXAZIP-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.46
Rot. Bonds5

About [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 2391082) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID2391082
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCC1
InChIInChI=1S/C14H15ClN2O5/c15-11-6-5-9(7-12(11)17(20)21)14(19)22-8-13(18)16-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,16,18)
InChIKeyBCIVAVMGEXAZIP-UHFFFAOYSA-N
XLogP2.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.46
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

(2-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-5-nitrobenzoate
CID 2371080
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
n-(2-(3-Chlorobenzyloxy)ethyl)-3,5-dinitrobenzamide
CID 58357453
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
[2-[Bis(2-methoxyethyl)amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2454126
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2999002
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4141016

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 2391082) is [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is BCIVAVMGEXAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c15-11-6-5-9(7-12(11)17(20)21)14(19)22-8-13(18)16-10-3-1-2-4-10/h5-7,10H,1-4,8H2,(H,16,18).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 326.74 g/mol, XLogP of 2.46, 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] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 2391082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).