(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H15N3O5 — CID 96557418

IUPAC(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-13(11(17)18)6-3-7-15(13)12(19)14-9-4-2-5-10(8-9)16(20)21/h2,4-5,8H,3,6-7H2,1H3,(H,14,19)(H,17,18)/t13-/m0/s1
InChIKeyRRBMANDZBNJRIZ-ZDUSSCGKSA-N
MW293.28 g/mol
LogP2.07
Rot. Bonds3

About (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 96557418) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID96557418
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-13(11(17)18)6-3-7-15(13)12(19)14-9-4-2-5-10(8-9)16(20)21/h2,4-5,8H,3,6-7H2,1H3,(H,14,19)(H,17,18)/t13-/m0/s1
InChIKeyRRBMANDZBNJRIZ-ZDUSSCGKSA-N
XLogP2.07
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597765
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107576434
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
(2R)-1-[(3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 29286120
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(3-nitrophenyl)-1-phenylcyclopentane-1-carboxamide
CID 1108208
1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 69062808
1-[(4-bromo-3-chlorophenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 107614592
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 96557418) is (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RRBMANDZBNJRIZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-13(11(17)18)6-3-7-15(13)12(19)14-9-4-2-5-10(8-9)16(20)21/h2,4-5,8H,3,6-7H2,1H3,(H,14,19)(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 96557418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).