2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

C16H21ClFNO2 — CID 114489126

IUPAC2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,15(20)21)12-6-4-8-19(10-12)9-11-5-3-7-13(17)14(11)18/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyAKBUCLUTFIDWIH-UHFFFAOYSA-N
MW313.80 g/mol
LogP3.80
Rot. Bonds4

About 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 114489126) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID114489126
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,15(20)21)12-6-4-8-19(10-12)9-11-5-3-7-13(17)14(11)18/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyAKBUCLUTFIDWIH-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83200099
3-[(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propanamide
CID 97157958
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 106819036
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
2-[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83199311
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198634
2-methyl-2-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]propanoic acid
CID 83197847
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
2-amino-2-(1-benzylpiperidin-3-yl)propanoic acid
CID 82624230
2-fluoro-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]aniline
CID 107347469

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid (CID 114489126) is 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCCN(Cc2cccc(Cl)c2F)C1.
What is the InChIKey of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is AKBUCLUTFIDWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-16(2,15(20)21)12-6-4-8-19(10-12)9-11-5-3-7-13(17)14(11)18/h3,5,7,12H,4,6,8-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 313.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 114489126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).