3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C14H16FNO4 — CID 19691484

IUPAC3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(CF)(C(=O)O)C1
InChIInChI=1S/C14H16FNO4/c15-9-14(12(17)18)6-7-16(10-14)13(19)20-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,18)
InChIKeyNLGZOWFLULLKAG-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.07
Rot. Bonds4

About 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 19691484) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID19691484
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(OCc1ccccc1)N1CCC(CF)(C(=O)O)C1
InChIInChI=1S/C14H16FNO4/c15-9-14(12(17)18)6-7-16(10-14)13(19)20-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,18)
InChIKeyNLGZOWFLULLKAG-UHFFFAOYSA-N
XLogP2.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
3-ethynyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 166000661
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl 3-(2-oxo-2-piperidin-1-ylethyl)-3-(piperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 71854460
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 19691484) is 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(OCc1ccccc1)N1CCC(CF)(C(=O)O)C1.
What is the InChIKey of 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is NLGZOWFLULLKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-9-14(12(17)18)6-7-16(10-14)13(19)20-8-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,18).
What are the key properties of 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19691484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).