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

C14H16N2O5 — CID 2084664

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCC1
InChIInChI=1S/C14H16N2O5/c17-13(15-11-3-1-2-4-11)9-21-14(18)10-5-7-12(8-6-10)16(19)20/h5-8,11H,1-4,9H2,(H,15,17)
InChIKeyJTUVNYFWPLDWKZ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.81
Rot. Bonds5

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

[2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2084664) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2084664
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCC1
InChIInChI=1S/C14H16N2O5/c17-13(15-11-3-1-2-4-11)9-21-14(18)10-5-7-12(8-6-10)16(19)20/h5-8,11H,1-4,9H2,(H,15,17)
InChIKeyJTUVNYFWPLDWKZ-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

Butethamine
CID 11117
2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
Ethanol, 2-((2-methylpropyl)amino)-, 1-(4-aminobenzoate), hydrochloride (1:1)
CID 11116
Naepaine
CID 11964
N-[2-(Benzoyloxy)ethyl]-4-nitrobenzamide
CID 2245599
[2-(Cyclopropylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2356448
[2-(Cycloheptylamino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370496
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2391569
[2-(Azepan-1-yl)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2433103
(2-Morpholin-4-yl-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 2434774
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 3288515

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate (CID 2084664) is [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is JTUVNYFWPLDWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(15-11-3-1-2-4-11)9-21-14(18)10-5-7-12(8-6-10)16(19)20/h5-8,11H,1-4,9H2,(H,15,17).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 4-nitrobenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 4-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] 4-nitrobenzoate is sourced from PubChem (CID 2084664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).