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

C19H22N4O5 — CID 7784589

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C19H22N4O5/c20-13-19(7-1-2-8-19)21-17(24)12-28-18(25)14-5-6-15(16(11-14)23(26)27)22-9-3-4-10-22/h5-6,11H,1-4,7-10,12H2,(H,21,24)
InChIKeyWXQUTNSCCSOYFJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.30
Rot. Bonds6

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

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (PubChem CID 7784589) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
PubChem CID7784589
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
SMILESN#CC1(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C19H22N4O5/c20-13-19(7-1-2-8-19)21-17(24)12-28-18(25)14-5-6-15(16(11-14)23(26)27)22-9-3-4-10-22/h5-6,11H,1-4,7-10,12H2,(H,21,24)
InChIKeyWXQUTNSCCSOYFJ-UHFFFAOYSA-N
XLogP2.30
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7782008
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781958
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 9014079
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[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
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7781896

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate (CID 7784589) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is N#CC1(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
The InChIKey is WXQUTNSCCSOYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c20-13-19(7-1-2-8-19)21-17(24)12-28-18(25)14-5-6-15(16(11-14)23(26)27)22-9-3-4-10-22/h5-6,11H,1-4,7-10,12H2,(H,21,24).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate has a molecular weight of 386.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7784589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).