3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid

C14H17FN2O4 — CID 115980913

IUPAC3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H17FN2O4/c15-12-5-11(6-13(7-12)17(20)21)9-16-4-3-10(8-16)1-2-14(18)19/h5-7,10H,1-4,8-9H2,(H,18,19)
InChIKeyQZHGUEWNLIQZCQ-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.42
Rot. Bonds6

About 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid

3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 115980913) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
PubChem CID115980913
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H17FN2O4/c15-12-5-11(6-13(7-12)17(20)21)9-16-4-3-10(8-16)1-2-14(18)19/h5-7,10H,1-4,8-9H2,(H,18,19)
InChIKeyQZHGUEWNLIQZCQ-UHFFFAOYSA-N
XLogP2.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.42
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

[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 115980961
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 115980744
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid (CID 115980913) is 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is QZHGUEWNLIQZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-12-5-11(6-13(7-12)17(20)21)9-16-4-3-10(8-16)1-2-14(18)19/h5-7,10H,1-4,8-9H2,(H,18,19).
What are the key properties of 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 115980913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).