(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid

C12H12FNO3 — CID 118089137

IUPAC(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
SMILESO=C[C@@H]1[C@H](c2ccc(F)cc2)CCN1C(=O)O
InChIInChI=1S/C12H12FNO3/c13-9-3-1-8(2-4-9)10-5-6-14(12(16)17)11(10)7-15/h1-4,7,10-11H,5-6H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyHMEVKDBGRFGRJC-WDEREUQCSA-N
MW237.23 g/mol
LogP1.86
Rot. Bonds2

About (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid

(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid (PubChem CID 118089137) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
PubChem CID118089137
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
SMILESO=C[C@@H]1[C@H](c2ccc(F)cc2)CCN1C(=O)O
InChIInChI=1S/C12H12FNO3/c13-9-3-1-8(2-4-9)10-5-6-14(12(16)17)11(10)7-15/h1-4,7,10-11H,5-6H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyHMEVKDBGRFGRJC-WDEREUQCSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 131873358
2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
CID 155434176
(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 56926799
3-amino-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 138597714
2-[2-(4-fluorophenyl)cyclohexyl]acetic acid
CID 82243391
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid
CID 135283990
4-(difluoromethoxy)-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 135338215
2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
CID 87216734
2-(4-fluoroanilino)piperidine-1-carboxylic acid
CID 90887307
(2R)-2-(4-fluorophenyl)-4-hydroxyiminopiperidine-1-carboxylic acid
CID 173168868
[3-(4-fluorophenyl)-1-methylpyrrolidin-2-yl]methanamine
CID 105462010

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid (CID 118089137) is (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid is O=C[C@@H]1[C@H](c2ccc(F)cc2)CCN1C(=O)O.
What is the InChIKey of (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
The InChIKey is HMEVKDBGRFGRJC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-9-3-1-8(2-4-9)10-5-6-14(12(16)17)11(10)7-15/h1-4,7,10-11H,5-6H2,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid?
(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).