1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C13H15N3O5 — CID 63032292

IUPAC1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O5/c17-12(18)10-4-5-15(8-10)13(19)14-7-9-2-1-3-11(6-9)16(20)21/h1-3,6,10H,4-5,7-8H2,(H,14,19)(H,17,18)
InChIKeyPZLLGEWMQYRYTD-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.21
Rot. Bonds4

About 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032292) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63032292
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O5/c17-12(18)10-4-5-15(8-10)13(19)14-7-9-2-1-3-11(6-9)16(20)21/h1-3,6,10H,4-5,7-8H2,(H,14,19)(H,17,18)
InChIKeyPZLLGEWMQYRYTD-UHFFFAOYSA-N
XLogP1.21
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.21
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

(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 86855218
1-[(3-ethylsulfanylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015109
1-[4-(4-nitrophenyl)butylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122003141
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 61029424
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071301
(2R)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071302
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63032292) is 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PZLLGEWMQYRYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12(18)10-4-5-15(8-10)13(19)14-7-9-2-1-3-11(6-9)16(20)21/h1-3,6,10H,4-5,7-8H2,(H,14,19)(H,17,18).
What are the key properties of 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).