(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide

C18H15Cl2N3O4 — CID 51937572

IUPAC(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2N3O4/c19-14-7-6-11(9-15(14)20)18(25)22-8-2-5-16(22)17(24)21-12-3-1-4-13(10-12)23(26)27/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,21,24)/t16-/m0/s1
InChIKeyZVLQZTBBUGHUNI-INIZCTEOSA-N
MW408.24 g/mol
LogP4.14
Rot. Bonds4

About (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide

(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 51937572) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID51937572
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC Name(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2N3O4/c19-14-7-6-11(9-15(14)20)18(25)22-8-2-5-16(22)17(24)21-12-3-1-4-13(10-12)23(26)27/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,21,24)/t16-/m0/s1
InChIKeyZVLQZTBBUGHUNI-INIZCTEOSA-N
XLogP4.14
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
2-N-cyclopropyl-1-N-(3-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 78877015
(2S)-1-(4-chlorobenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 92664894
N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 55363367
1-(4-chlorobenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 9411138
(2R)-1-(3-fluorobenzoyl)-N-(3-fluorophenyl)pyrrolidine-2-carboxamide
CID 51605341
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(4-methylbenzoyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 46756185
(2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51937393
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide (CID 51937572) is (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is ZVLQZTBBUGHUNI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c19-14-7-6-11(9-15(14)20)18(25)22-8-2-5-16(22)17(24)21-12-3-1-4-13(10-12)23(26)27/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide?
(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 408.24 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51937572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).