(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol

C20H27NO2S — CID 7042818

IUPAC(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
SMILESCC(C)c1ccccc1OC[C@@H](O)CN1CCC[C@@H]1c1cccs1
InChIInChI=1S/C20H27NO2S/c1-15(2)17-7-3-4-9-19(17)23-14-16(22)13-21-11-5-8-18(21)20-10-6-12-24-20/h3-4,6-7,9-10,12,15-16,18,22H,5,8,11,13-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyCNMJVBUFNHAMNR-FUHWJXTLSA-N
MW345.51 g/mol
LogP4.45
Rot. Bonds7

About (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol

(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol (PubChem CID 7042818) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
PubChem CID7042818
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
SMILESCC(C)c1ccccc1OC[C@@H](O)CN1CCC[C@@H]1c1cccs1
InChIInChI=1S/C20H27NO2S/c1-15(2)17-7-3-4-9-19(17)23-14-16(22)13-21-11-5-8-18(21)20-10-6-12-24-20/h3-4,6-7,9-10,12,15-16,18,22H,5,8,11,13-14H2,1-2H3/t16-,18+/m0/s1
InChIKeyCNMJVBUFNHAMNR-FUHWJXTLSA-N
XLogP4.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol with MolForge

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Related Compounds

methyl 4-[(2S)-2-hydroxy-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzoate
CID 124789121
1-(2-methylpropyl)-2-thiophen-2-ylpyrrolidine
CID 102544356
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 124738429
(8aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 52541592
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 110898165
(3R)-1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxamide
CID 25351484
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
(2S)-1-(2-methylphenoxy)-3-[(2R)-2-(1H-pyrazol-5-yl)pyrrolidin-1-yl]propan-2-ol
CID 100718470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol (CID 7042818) is (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol is CC(C)c1ccccc1OC[C@@H](O)CN1CCC[C@@H]1c1cccs1.
What is the InChIKey of (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
The InChIKey is CNMJVBUFNHAMNR-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-15(2)17-7-3-4-9-19(17)23-14-16(22)13-21-11-5-8-18(21)20-10-6-12-24-20/h3-4,6-7,9-10,12,15-16,18,22H,5,8,11,13-14H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol?
(2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol has a molecular weight of 345.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-propan-2-ylphenoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 7042818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).