(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol

C15H21NO4S — CID 129481215

IUPAC(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@H]2C[C@H](O)CN2S(=O)(=O)CC2CC2)c1
InChIInChI=1S/C15H21NO4S/c1-20-14-4-2-3-12(7-14)15-8-13(17)9-16(15)21(18,19)10-11-5-6-11/h2-4,7,11,13,15,17H,5-6,8-10H2,1H3/t13-,15+/m0/s1
InChIKeyNJILWAPALUKUMY-DZGCQCFKSA-N
MW311.40 g/mol
LogP1.54
Rot. Bonds5

About (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol

(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 129481215) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID129481215
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc([C@H]2C[C@H](O)CN2S(=O)(=O)CC2CC2)c1
InChIInChI=1S/C15H21NO4S/c1-20-14-4-2-3-12(7-14)15-8-13(17)9-16(15)21(18,19)10-11-5-6-11/h2-4,7,11,13,15,17H,5-6,8-10H2,1H3/t13-,15+/m0/s1
InChIKeyNJILWAPALUKUMY-DZGCQCFKSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-ethylsulfonyl-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481403
(3R,5R)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129346553
(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129346555
5-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)pyrrolidin-3-ol
CID 128964231
N-cyclopropyl-2-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 129481337
(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 99703425
3,3-difluoro-1-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 129350070
1-(azetidin-1-yl)-2-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965750
1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 154739384
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 129481215) is (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol is COc1cccc([C@H]2C[C@H](O)CN2S(=O)(=O)CC2CC2)c1.
What is the InChIKey of (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is NJILWAPALUKUMY-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-20-14-4-2-3-12(7-14)15-8-13(17)9-16(15)21(18,19)10-11-5-6-11/h2-4,7,11,13,15,17H,5-6,8-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol?
(3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 311.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(cyclopropylmethylsulfonyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 129481215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).