[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C14H15ClN2O5 — CID 2390728

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC1CCCC1
InChIInChI=1S/C14H15ClN2O5/c15-12-6-5-10(17(20)21)7-11(12)14(19)22-8-13(18)16-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,16,18)
InChIKeyANTWMSCFYRBJGC-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.46
Rot. Bonds5

About [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2390728) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2390728
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC1CCCC1
InChIInChI=1S/C14H15ClN2O5/c15-12-6-5-10(17(20)21)7-11(12)14(19)22-8-13(18)16-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,16,18)
InChIKeyANTWMSCFYRBJGC-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-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-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2405113
[2-(Methylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2441426
[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-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 4126138
[2-(Cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2084664
[2-(Cyclopentylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2085280
[2-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2390728) is [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is ANTWMSCFYRBJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c15-12-6-5-10(17(20)21)7-11(12)14(19)22-8-13(18)16-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,16,18).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-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] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2390728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).