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

C20H26N4O6 — CID 7782149

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26N4O6/c25-18(22-20(27)21-15-6-2-1-3-7-15)13-30-19(26)14-8-9-16(17(12-14)24(28)29)23-10-4-5-11-23/h8-9,12,15H,1-7,10-11,13H2,(H2,21,22,25,27)
InChIKeyQYSHIQBRESEAML-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.51
Rot. Bonds6

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

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7782149) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7782149
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H26N4O6/c25-18(22-20(27)21-15-6-2-1-3-7-15)13-30-19(26)14-8-9-16(17(12-14)24(28)29)23-10-4-5-11-23/h8-9,12,15H,1-7,10-11,13H2,(H2,21,22,25,27)
InChIKeyQYSHIQBRESEAML-UHFFFAOYSA-N
XLogP2.51
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781975
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781936
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
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
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 11900625

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7782149) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is QYSHIQBRESEAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c25-18(22-20(27)21-15-6-2-1-3-7-15)13-30-19(26)14-8-9-16(17(12-14)24(28)29)23-10-4-5-11-23/h8-9,12,15H,1-7,10-11,13H2,(H2,21,22,25,27).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 418.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7782149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).