(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

C17H25NO4S — CID 129346555

IUPAC(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@@H]2C[C@@H](O)CN2CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H25NO4S/c1-22-16-4-2-3-14(9-16)17-10-15(19)12-18(17)11-13-5-7-23(20,21)8-6-13/h2-4,9,13,15,17,19H,5-8,10-12H2,1H3/t15-,17+/m1/s1
InChIKeyHOPKXROEXRBSQQ-WBVHZDCISA-N
MW339.46 g/mol
LogP1.63
Rot. Bonds4

About (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 129346555) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID129346555
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@@H]2C[C@@H](O)CN2CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C17H25NO4S/c1-22-16-4-2-3-14(9-16)17-10-15(19)12-18(17)11-13-5-7-23(20,21)8-6-13/h2-4,9,13,15,17,19H,5-8,10-12H2,1H3/t15-,17+/m1/s1
InChIKeyHOPKXROEXRBSQQ-WBVHZDCISA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129346553
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356
N-cyclopropyl-2-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 129481337
1-(azetidin-1-yl)-2-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965750
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 100736817
N-ethyl-3-[(2S,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 129480913
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
4-[[2-(3-methoxyphenyl)-4-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 120848891
(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481215
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350021
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 129346555) is (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is COc1cccc([C@@H]2C[C@@H](O)CN2CC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is HOPKXROEXRBSQQ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25NO4S/c1-22-16-4-2-3-14(9-16)17-10-15(19)12-18(17)11-13-5-7-23(20,21)8-6-13/h2-4,9,13,15,17,19H,5-8,10-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 339.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129346555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).