(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C17H24FNO3 — CID 97148386

IUPAC(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(Cc2cc(C)ccc2F)C1
InChIInChI=1S/C17H24FNO3/c1-13-4-5-15(18)14(10-13)11-19-8-3-6-17(12-19,16(20)21)7-9-22-2/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyPPRUWSMYVFAREK-KRWDZBQOSA-N
MW309.38 g/mol
LogP2.84
Rot. Bonds6

About (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97148386) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97148386
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(Cc2cc(C)ccc2F)C1
InChIInChI=1S/C17H24FNO3/c1-13-4-5-15(18)14(10-13)11-19-8-3-6-17(12-19,16(20)21)7-9-22-2/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyPPRUWSMYVFAREK-KRWDZBQOSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97122214
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97146753
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002
ethyl 1-[(2,3-difluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylate
CID 45183792
3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 72934146
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72904377
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296
1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140602

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97148386) is (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(Cc2cc(C)ccc2F)C1.
What is the InChIKey of (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is PPRUWSMYVFAREK-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-13-4-5-15(18)14(10-13)11-19-8-3-6-17(12-19,16(20)21)7-9-22-2/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 309.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97148386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).