[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

C18H24N4O6 — CID 7837305

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H24N4O6/c1-12(2)10-19-18(25)20-16(23)11-28-17(24)14-9-13(22(26)27)5-6-15(14)21-7-3-4-8-21/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,23,25)
InChIKeyQQKJGHKMAKGRLB-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.83
Rot. Bonds7

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (PubChem CID 7837305) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
PubChem CID7837305
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C18H24N4O6/c1-12(2)10-19-18(25)20-16(23)11-28-17(24)14-9-13(22(26)27)5-6-15(14)21-7-3-4-8-21/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,23,25)
InChIKeyQQKJGHKMAKGRLB-UHFFFAOYSA-N
XLogP1.83
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 27343158
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843907
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate (CID 7837305) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is CC(C)CNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
The InChIKey is QQKJGHKMAKGRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-12(2)10-19-18(25)20-16(23)11-28-17(24)14-9-13(22(26)27)5-6-15(14)21-7-3-4-8-21/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H2,19,20,23,25).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate has a molecular weight of 392.41 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 7837305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).