(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid

C16H23NO6S — CID 135112795

IUPAC(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccccc2OC)C[C@@H]1O
InChIInChI=1S/C16H23NO6S/c1-3-8-16(15(19)20)9-10-17(11-14(16)18)24(21,22)13-7-5-4-6-12(13)23-2/h4-7,14,18H,3,8-11H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyWPTLFGFQADQJBF-HOCLYGCPSA-N
MW357.43 g/mol
LogP1.32
Rot. Bonds6

About (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid

(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid (PubChem CID 135112795) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid
PubChem CID135112795
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccccc2OC)C[C@@H]1O
InChIInChI=1S/C16H23NO6S/c1-3-8-16(15(19)20)9-10-17(11-14(16)18)24(21,22)13-7-5-4-6-12(13)23-2/h4-7,14,18H,3,8-11H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
InChIKeyWPTLFGFQADQJBF-HOCLYGCPSA-N
XLogP1.32
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808
(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 163306153
(1S,3R)-3-ethoxy-7-(2-methoxyphenyl)sulfonyl-7-azaspiro[3.5]nonan-1-ol
CID 133130616
(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092481
(3R,4S)-3-hydroxy-4-propyl-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135110194
(3R,4S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135092042
(3S,4S)-1-(2,3-dihydro-1H-indene-2-carbonyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163312175
3-ethyl-1-(2-methoxyphenyl)sulfonylpiperidin-4-amine
CID 81458430
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 110818318
2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid
CID 95715201
(3R,4S)-1-(3,5-dimethoxybenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135112600

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid (CID 135112795) is (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid is CCC[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccccc2OC)C[C@@H]1O.
What is the InChIKey of (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid?
The InChIKey is WPTLFGFQADQJBF-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-3-8-16(15(19)20)9-10-17(11-14(16)18)24(21,22)13-7-5-4-6-12(13)23-2/h4-7,14,18H,3,8-11H2,1-2H3,(H,19,20)/t14-,16-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid?
(3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1-(2-methoxyphenyl)sulfonyl-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 135112795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).