(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C16H21ClFNO3 — CID 97121145

IUPAC(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@]1(C(=O)O)CCCN(Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO3/c1-22-6-4-16(15(20)21)3-2-5-19(11-16)10-12-7-13(17)9-14(18)8-12/h7-9H,2-6,10-11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyIAJXUTKXGSPOCM-MRXNPFEDSA-N
MW329.80 g/mol
LogP3.18
Rot. Bonds6

About (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97121145) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97121145
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Name(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@]1(C(=O)O)CCCN(Cc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C16H21ClFNO3/c1-22-6-4-16(15(20)21)3-2-5-19(11-16)10-12-7-13(17)9-14(18)8-12/h7-9H,2-6,10-11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyIAJXUTKXGSPOCM-MRXNPFEDSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.18
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
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 72847501
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 72934146
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97122214
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72904377
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97121145) is (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCC[C@]1(C(=O)O)CCCN(Cc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is IAJXUTKXGSPOCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-22-6-4-16(15(20)21)3-2-5-19(11-16)10-12-7-13(17)9-14(18)8-12/h7-9H,2-6,10-11H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 329.80 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97121145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).