(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

C18H25NO6S — CID 135115367

IUPAC(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO6S/c1-2-25-14-5-7-15(8-6-14)26(23,24)19-10-9-16(20)18(12-19,17(21)22)11-13-3-4-13/h5-8,13,16,20H,2-4,9-12H2,1H3,(H,21,22)/t16-,18-/m0/s1
InChIKeyLYOHLZVIXQNULK-WMZOPIPTSA-N
MW383.47 g/mol
LogP1.71
Rot. Bonds7

About (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135115367) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135115367
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO6S/c1-2-25-14-5-7-15(8-6-14)26(23,24)19-10-9-16(20)18(12-19,17(21)22)11-13-3-4-13/h5-8,13,16,20H,2-4,9-12H2,1H3,(H,21,22)/t16-,18-/m0/s1
InChIKeyLYOHLZVIXQNULK-WMZOPIPTSA-N
XLogP1.71
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135113448
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603
methyl N-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 110823359
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 135115337
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585227
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
1-[4-[1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921334
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (CID 135115367) is (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is CCOc1ccc(S(=O)(=O)N2CC[C@H](O)[C@@](CC3CC3)(C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is LYOHLZVIXQNULK-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-2-25-14-5-7-15(8-6-14)26(23,24)19-10-9-16(20)18(12-19,17(21)22)11-13-3-4-13/h5-8,13,16,20H,2-4,9-12H2,1H3,(H,21,22)/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 383.47 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135115367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).