2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid

C12H14FNO2 — CID 129494363

IUPAC2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CC[C@H](CF)C1
InChIInChI=1S/C12H14FNO2/c13-7-9-5-6-14(8-9)11-4-2-1-3-10(11)12(15)16/h1-4,9H,5-8H2,(H,15,16)/t9-/m1/s1
InChIKeyBTLVDHUOSDDUPZ-SECBINFHSA-N
MW223.25 g/mol
LogP2.18
Rot. Bonds3

About 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid

2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 129494363) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID129494363
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CC[C@H](CF)C1
InChIInChI=1S/C12H14FNO2/c13-7-9-5-6-14(8-9)11-4-2-1-3-10(11)12(15)16/h1-4,9H,5-8H2,(H,15,16)/t9-/m1/s1
InChIKeyBTLVDHUOSDDUPZ-SECBINFHSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(fluoromethyl)pyrrolidin-1-yl]aniline
CID 121201019
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129496223
2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129496225
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692
2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzamide
CID 55167908
2-(4-phenylpiperidin-1-yl)benzoic acid
CID 125468631

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid (CID 129494363) is 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccccc1N1CC[C@H](CF)C1.
What is the InChIKey of 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is BTLVDHUOSDDUPZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-7-9-5-6-14(8-9)11-4-2-1-3-10(11)12(15)16/h1-4,9H,5-8H2,(H,15,16)/t9-/m1/s1.
What are the key properties of 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid?
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 129494363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).