4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid

C16H22ClNO4 — CID 89420612

IUPAC4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
SMILESCOc1c(C(C)O)cc(Cl)c(C)c1C1CCN(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO4/c1-9-13(17)8-12(10(2)19)15(22-3)14(9)11-4-6-18(7-5-11)16(20)21/h8,10-11,19H,4-7H2,1-3H3,(H,20,21)
InChIKeyJZVPIKIUKNVPHA-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.57
Rot. Bonds3

About 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid

4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid (PubChem CID 89420612) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
PubChem CID89420612
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid
SMILESCOc1c(C(C)O)cc(Cl)c(C)c1C1CCN(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO4/c1-9-13(17)8-12(10(2)19)15(22-3)14(9)11-4-6-18(7-5-11)16(20)21/h8,10-11,19H,4-7H2,1-3H3,(H,20,21)
InChIKeyJZVPIKIUKNVPHA-UHFFFAOYSA-N
XLogP3.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-methoxy-4-methyl-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethylcarbamic acid
CID 88536204
3-[5-chloro-3-(1-chloroethyl)-2-ethoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 123789560
tert-butyl 3-[3-chloro-2-fluoro-5-[(1R)-1-hydroxyethyl]-6-methoxyphenyl]azetidine-1-carboxylate
CID 166777054
4-[(1S)-1-(3-chloro-2-methoxy-5-methoxycarbonylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745885
4-[(1S)-1-(3-chloro-5-methoxycarbonyl-2-methylanilino)ethyl]piperidine-1-carboxylic acid
CID 166745812
3-[3-[1-(4-amino-3-formylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidine-1-carboxylic acid
CID 89420884
1-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethanol
CID 84694066
4-(5-chloro-2-methyl-1H-indol-3-yl)piperidine-1-carboxylic acid
CID 22312003
(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
5-[5-chloro-3-(1-chloroethyl)-2-methoxy-6-methylphenyl]-1,3-oxazolidine
CID 151576016
2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117400479
1-(3,5-dichloro-2-methoxyphenyl)ethanol
CID 82267021

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid (CID 89420612) is 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid is COc1c(C(C)O)cc(Cl)c(C)c1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid?
The InChIKey is JZVPIKIUKNVPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-9-13(17)8-12(10(2)19)15(22-3)14(9)11-4-6-18(7-5-11)16(20)21/h8,10-11,19H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid?
4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(1-hydroxyethyl)-2-methoxy-6-methylphenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 89420612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).