(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate

C16H19N3O5 — CID 7650148

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c20-15(18-7-1-2-8-18)10-24-16(21)11-3-6-13(17-12-4-5-12)14(9-11)19(22)23/h3,6,9,12,17H,1-2,4-5,7-8,10H2
InChIKeyMSQGTYALTQMMMJ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.95
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650148) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650148
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c20-15(18-7-1-2-8-18)10-24-16(21)11-3-6-13(17-12-4-5-12)14(9-11)19(22)23/h3,6,9,12,17H,1-2,4-5,7-8,10H2
InChIKeyMSQGTYALTQMMMJ-UHFFFAOYSA-N
XLogP1.95
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.95
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

methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
[2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405785
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650148) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate is O=C(OCC(=O)N1CCCC1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is MSQGTYALTQMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-15(18-7-1-2-8-18)10-24-16(21)11-3-6-13(17-12-4-5-12)14(9-11)19(22)23/h3,6,9,12,17H,1-2,4-5,7-8,10H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 333.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).