(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol

C14H21NO4S — CID 90444387

IUPAC(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C)cc1
InChIInChI=1S/C14H21NO4S/c1-10(2)19-13-4-6-14(7-5-13)20(17,18)15-9-12(16)8-11(15)3/h4-7,10-12,16H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyZUTFFXRSWKWWCI-RYUDHWBXSA-N
MW299.39 g/mol
LogP1.62
Rot. Bonds4

About (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol

(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 90444387) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol
PubChem CID90444387
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C)cc1
InChIInChI=1S/C14H21NO4S/c1-10(2)19-13-4-6-14(7-5-13)20(17,18)15-9-12(16)8-11(15)3/h4-7,10-12,16H,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyZUTFFXRSWKWWCI-RYUDHWBXSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-2-yl]ethanone
CID 90444401
4-acetyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90713030
(2S,3S)-2-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105016
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
(3R,7R,8aR)-3-methyl-2-[(4-propan-2-yloxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 95792295
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
[1-(4-ethoxyphenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582144
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
formic acid;4-piperidin-1-yl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine
CID 171678492
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 46431882

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol (CID 90444387) is (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C)cc1.
What is the InChIKey of (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is ZUTFFXRSWKWWCI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(2)19-13-4-6-14(7-5-13)20(17,18)15-9-12(16)8-11(15)3/h4-7,10-12,16H,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol?
(3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 299.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 90444387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).