1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid

C14H16N2O5 — CID 119356438

IUPAC1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c17-13(15-8-2-5-12(15)14(18)19)7-6-10-3-1-4-11(9-10)16(20)21/h1,3-4,9,12H,2,5-8H2,(H,18,19)
InChIKeyQRIUUFMONYBEPB-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.60
Rot. Bonds5

About 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119356438) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119356438
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c17-13(15-8-2-5-12(15)14(18)19)7-6-10-3-1-4-11(9-10)16(20)21/h1,3-4,9,12H,2,5-8H2,(H,18,19)
InChIKeyQRIUUFMONYBEPB-UHFFFAOYSA-N
XLogP1.60
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.60
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

(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119356438) is 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QRIUUFMONYBEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-13(15-8-2-5-12(15)14(18)19)7-6-10-3-1-4-11(9-10)16(20)21/h1,3-4,9,12H,2,5-8H2,(H,18,19).
What are the key properties of 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119356438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).