(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol

C18H29NO5S — CID 98794906

IUPAC(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol
SMILESCOc1ccc([C@](C)(O)[C@H]2CCCN2S(=O)(=O)CCOC(C)C)cc1
InChIInChI=1S/C18H29NO5S/c1-14(2)24-12-13-25(21,22)19-11-5-6-17(19)18(3,20)15-7-9-16(23-4)10-8-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyJZORLFBONGUKJF-MSOLQXFVSA-N
MW371.50 g/mol
LogP2.12
Rot. Bonds8

About (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol

(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol (PubChem CID 98794906) has the molecular formula C18H29NO5S and a molecular weight of 371.50 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol
PubChem CID98794906
Molecular FormulaC18H29NO5S
Molecular Weight371.50 g/mol
Exact Mass371.18
IUPAC Name(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol
SMILESCOc1ccc([C@](C)(O)[C@H]2CCCN2S(=O)(=O)CCOC(C)C)cc1
InChIInChI=1S/C18H29NO5S/c1-14(2)24-12-13-25(21,22)19-11-5-6-17(19)18(3,20)15-7-9-16(23-4)10-8-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyJZORLFBONGUKJF-MSOLQXFVSA-N
XLogP2.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol (CID 98794906) is (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol is COc1ccc([C@](C)(O)[C@H]2CCCN2S(=O)(=O)CCOC(C)C)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol?
The InChIKey is JZORLFBONGUKJF-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H29NO5S/c1-14(2)24-12-13-25(21,22)19-11-5-6-17(19)18(3,20)15-7-9-16(23-4)10-8-15/h7-10,14,17,20H,5-6,11-13H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol?
(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol has a molecular weight of 371.50 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 98794906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).