(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid

C17H24ClNO3 — CID 170294062

IUPAC(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(C)C)c(Cl)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-11(2)13-9-16(22-3)12(8-14(13)18)10-19-7-5-4-6-15(19)17(20)21/h8-9,11,15H,4-7,10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyJKRYRVDGNKHMGO-HNNXBMFYSA-N
MW325.84 g/mol
LogP3.91
Rot. Bonds5

About (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid

(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 170294062) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID170294062
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(C)C)c(Cl)cc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-11(2)13-9-16(22-3)12(8-14(13)18)10-19-7-5-4-6-15(19)17(20)21/h8-9,11,15H,4-7,10H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyJKRYRVDGNKHMGO-HNNXBMFYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2R)-1-[(2-methoxy-5-pyrazol-1-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 167938640
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
1-[(2-methoxy-4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036642
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4675530
1-[[2-methoxy-5-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4612609
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 122040520

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid (CID 170294062) is (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(C)C)c(Cl)cc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is JKRYRVDGNKHMGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-11(2)13-9-16(22-3)12(8-14(13)18)10-19-7-5-4-6-15(19)17(20)21/h8-9,11,15H,4-7,10H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 325.84 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 170294062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).