3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C22H22N4O5 — CID 58727010

IUPAC3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCCCNC1=NCc2ccccc21)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H22N4O5/c27-20-11-16(14-25(20)17-6-3-7-18(12-17)26(29)30)22(28)31-10-4-9-23-21-19-8-2-1-5-15(19)13-24-21/h1-3,5-8,12,16H,4,9-11,13-14H2,(H,23,24)
InChIKeyGWTKYVZKFWZPPZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.43
Rot. Bonds7

About 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 58727010) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID58727010
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCCCNC1=NCc2ccccc21)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H22N4O5/c27-20-11-16(14-25(20)17-6-3-7-18(12-17)26(29)30)22(28)31-10-4-9-23-21-19-8-2-1-5-15(19)13-24-21/h1-3,5-8,12,16H,4,9-11,13-14H2,(H,23,24)
InChIKeyGWTKYVZKFWZPPZ-UHFFFAOYSA-N
XLogP2.43
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58727058
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942
(2-oxo-2-thiophen-2-ylethyl) (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004273
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
2-[3H-isoindol-1-yl(methyl)amino]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58726844
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056

Frequently Asked Questions

What is the IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 58727010) is 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(OCCCNC1=NCc2ccccc21)C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GWTKYVZKFWZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c27-20-11-16(14-25(20)17-6-3-7-18(12-17)26(29)30)22(28)31-10-4-9-23-21-19-8-2-1-5-15(19)13-24-21/h1-3,5-8,12,16H,4,9-11,13-14H2,(H,23,24).
What are the key properties of 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 58727010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).