(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C19H25NO2S — CID 100842036

IUPAC(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCc1ccccc1[C@@H]1CCCN1C[C@@H](O)COCc1cccs1
InChIInChI=1S/C19H25NO2S/c1-15-6-2-3-8-18(15)19-9-4-10-20(19)12-16(21)13-22-14-17-7-5-11-23-17/h2-3,5-8,11,16,19,21H,4,9-10,12-14H2,1H3/t16-,19+/m1/s1
InChIKeyUIGAIEDEDLGRPM-APWZRJJASA-N
MW331.48 g/mol
LogP3.77
Rot. Bonds7

About (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 100842036) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID100842036
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCc1ccccc1[C@@H]1CCCN1C[C@@H](O)COCc1cccs1
InChIInChI=1S/C19H25NO2S/c1-15-6-2-3-8-18(15)19-9-4-10-20(19)12-16(21)13-22-14-17-7-5-11-23-17/h2-3,5-8,11,16,19,21H,4,9-10,12-14H2,1H3/t16-,19+/m1/s1
InChIKeyUIGAIEDEDLGRPM-APWZRJJASA-N
XLogP3.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 47053396
(2R)-1-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 129338591
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842296
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
(2R)-1-(thiophen-2-ylmethoxy)-3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426024
1-(4-methoxypiperidin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110882492
2-[2-(2-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 60505182
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833
1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462681
1-(4-cyclopropylpiperazin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110908448
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111107422
(2R)-1-morpholin-4-yl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2359827

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 100842036) is (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is Cc1ccccc1[C@@H]1CCCN1C[C@@H](O)COCc1cccs1.
What is the InChIKey of (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is UIGAIEDEDLGRPM-APWZRJJASA-N. The full InChI is InChI=1S/C19H25NO2S/c1-15-6-2-3-8-18(15)19-9-4-10-20(19)12-16(21)13-22-14-17-7-5-11-23-17/h2-3,5-8,11,16,19,21H,4,9-10,12-14H2,1H3/t16-,19+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 331.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 100842036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).