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

C13H15N3O5 — CID 63145879

IUPAC3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O5/c1-13(11(17)18)5-6-15(8-13)12(19)14-9-3-2-4-10(7-9)16(20)21/h2-4,7H,5-6,8H2,1H3,(H,14,19)(H,17,18)
InChIKeyQPHKZYYWXBWRHA-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.92
Rot. Bonds3

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

3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63145879) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63145879
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15N3O5/c1-13(11(17)18)5-6-15(8-13)12(19)14-9-3-2-4-10(7-9)16(20)21/h2-4,7H,5-6,8H2,1H3,(H,14,19)(H,17,18)
InChIKeyQPHKZYYWXBWRHA-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
3-methyl-1-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080073
1-[(3-bromophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136091
3-methyl-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074906
1-[[3-(butylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122074858
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63145879) is 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QPHKZYYWXBWRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-13(11(17)18)5-6-15(8-13)12(19)14-9-3-2-4-10(7-9)16(20)21/h2-4,7H,5-6,8H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).