1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid

C14H16N2O5 — CID 122048403

IUPAC1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-2-13(17)9-3-4-11(12(7-9)16(20)21)15-6-5-10(8-15)14(18)19/h3-4,7,10H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyRXUKRIOZZREASL-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.10
Rot. Bonds5

About 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid

1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 122048403) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID122048403
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCC(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-2-13(17)9-3-4-11(12(7-9)16(20)21)15-6-5-10(8-15)14(18)19/h3-4,7,10H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyRXUKRIOZZREASL-UHFFFAOYSA-N
XLogP2.10
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063720
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid (CID 122048403) is 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid is CCC(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RXUKRIOZZREASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-13(17)9-3-4-11(12(7-9)16(20)21)15-6-5-10(8-15)14(18)19/h3-4,7,10H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid?
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).