[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate

C23H27NO3S3 — CID 11568843

IUPAC[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate
SMILESO=C(O[C@@H]1CCN(CCCc2cccs2)C1)C(O)(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C23H27NO3S3/c25-22(23(26,15-20-7-3-13-29-20)16-21-8-4-14-30-21)27-18-9-11-24(17-18)10-1-5-19-6-2-12-28-19/h2-4,6-8,12-14,18,26H,1,5,9-11,15-17H2/t18-/m1/s1
InChIKeyZNTITCYYYXVANT-GOSISDBHSA-N
MW461.67 g/mol
LogP4.64
Rot. Bonds10

About [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate

[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate (PubChem CID 11568843) has the molecular formula C23H27NO3S3 and a molecular weight of 461.67 g/mol. Its IUPAC name is [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate.

Molecular Properties

Compound Name[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate
PubChem CID11568843
Molecular FormulaC23H27NO3S3
Molecular Weight461.67 g/mol
Exact Mass461.12
IUPAC Name[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate
SMILESO=C(O[C@@H]1CCN(CCCc2cccs2)C1)C(O)(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C23H27NO3S3/c25-22(23(26,15-20-7-3-13-29-20)16-21-8-4-14-30-21)27-18-9-11-24(17-18)10-1-5-19-6-2-12-28-19/h2-4,6-8,12-14,18,26H,1,5,9-11,15-17H2/t18-/m1/s1
InChIKeyZNTITCYYYXVANT-GOSISDBHSA-N
XLogP4.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.67
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-2,2-dithiophen-2-ylacetic acid;[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 158187824
5-cyclopropyl-2-[1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]oxypyridine
CID 167750330
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
3-ethyl-1-(2-thiophen-2-ylethyl)piperidin-4-amine
CID 81459742
[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl] 3-ethoxy-3-iminopropanoate
CID 10424657
N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-2-thiophen-2-ylacetamide
CID 45240726
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-(2-thiophen-2-ylethyl)piperidine-4-carbonitrile
CID 62416012
4-bromo-3-methyl-1-(2-thiophen-2-ylethyl)piperidine
CID 114682366
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]propanamide
CID 118877843

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate?
The IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate (CID 11568843) is [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate.
What is the SMILES notation for [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate?
The canonical SMILES for [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate is O=C(O[C@@H]1CCN(CCCc2cccs2)C1)C(O)(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate?
The InChIKey is ZNTITCYYYXVANT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27NO3S3/c25-22(23(26,15-20-7-3-13-29-20)16-21-8-4-14-30-21)27-18-9-11-24(17-18)10-1-5-19-6-2-12-28-19/h2-4,6-8,12-14,18,26H,1,5,9-11,15-17H2/t18-/m1/s1.
What are the key properties of [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate?
[(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate has a molecular weight of 461.67 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-thiophen-2-ylpropyl)pyrrolidin-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate is sourced from PubChem (CID 11568843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).