2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid

C19H28ClNO4 — CID 122472508

IUPAC2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCOc1cc(C2(O)CCN(C(=O)O)C(C(C)(C)C)C2(C)C)ccc1Cl
InChIInChI=1S/C19H28ClNO4/c1-17(2,3)15-18(4,5)19(24,9-10-21(15)16(22)23)12-7-8-13(20)14(11-12)25-6/h7-8,11,15,24H,9-10H2,1-6H3,(H,22,23)
InChIKeyDMTKXUTXAIZCJX-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.36
Rot. Bonds2

About 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid

2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 122472508) has the molecular formula C19H28ClNO4 and a molecular weight of 369.89 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
PubChem CID122472508
Molecular FormulaC19H28ClNO4
Molecular Weight369.89 g/mol
Exact Mass369.17
IUPAC Name2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCOc1cc(C2(O)CCN(C(=O)O)C(C(C)(C)C)C2(C)C)ccc1Cl
InChIInChI=1S/C19H28ClNO4/c1-17(2,3)15-18(4,5)19(24,9-10-21(15)16(22)23)12-7-8-13(20)14(11-12)25-6/h7-8,11,15,24H,9-10H2,1-6H3,(H,22,23)
InChIKeyDMTKXUTXAIZCJX-UHFFFAOYSA-N
XLogP4.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68870695
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
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3-(4-chloro-3-methoxyphenyl)-1-cyclopropylpyrrolidin-3-ol
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N-[(2R)-1-[4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]cyclopentanecarboxamide
CID 163802518
1-(4-chloro-3-methoxyphenyl)-3,3-dimethylcyclohexan-1-ol
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8-(4-chloro-3-methoxyphenyl)spiro[4.5]decan-8-ol
CID 114819278
2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid
CID 170438754
1-(4-chloro-3-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512900
1-(4-chloro-3-methoxyphenyl)cyclohexan-1-amine
CID 79700571
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylcyclohexan-1-amine
CID 79698794
5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid
CID 59393858
8-(4-chloro-3-methoxyphenyl)tricyclo[5.2.1.02,6]decan-8-ol
CID 79699596

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid (CID 122472508) is 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid is COc1cc(C2(O)CCN(C(=O)O)C(C(C)(C)C)C2(C)C)ccc1Cl.
What is the InChIKey of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is DMTKXUTXAIZCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO4/c1-17(2,3)15-18(4,5)19(24,9-10-21(15)16(22)23)12-7-8-13(20)14(11-12)25-6/h7-8,11,15,24H,9-10H2,1-6H3,(H,22,23).
What are the key properties of 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid?
2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 369.89 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chloro-3-methoxyphenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 122472508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).