[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

C19H25N3O5 — CID 4029710

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C19H25N3O5/c23-18(20-15-6-2-1-3-7-15)13-27-19(24)14-8-9-16(17(12-14)22(25)26)21-10-4-5-11-21/h8-9,12,15H,1-7,10-11,13H2,(H,20,23)
InChIKeyMBMLTKLPUUVFBH-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.80
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate

[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 4029710) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID4029710
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C19H25N3O5/c23-18(20-15-6-2-1-3-7-15)13-27-19(24)14-8-9-16(17(12-14)22(25)26)21-10-4-5-11-21/h8-9,12,15H,1-7,10-11,13H2,(H,20,23)
InChIKeyMBMLTKLPUUVFBH-UHFFFAOYSA-N
XLogP2.80
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782149
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781975
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 11900625
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 42965316
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 4029710) is [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is MBMLTKLPUUVFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c23-18(20-15-6-2-1-3-7-15)13-27-19(24)14-8-9-16(17(12-14)22(25)26)21-10-4-5-11-21/h8-9,12,15H,1-7,10-11,13H2,(H,20,23).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 375.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 4029710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).