(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one

C23H27NO3S — CID 11211667

IUPAC(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C23H27NO3S/c25-22-20(28-18-10-5-2-6-11-18)13-15-27-23(26)21(22)19-12-7-14-24(19)16-17-8-3-1-4-9-17/h1-6,8-11,19-22,25H,7,12-16H2/t19-,20+,21-,22-/m1/s1
InChIKeyQULBJJFIBRBOMK-CIAFKFPVSA-N
MW397.54 g/mol
LogP3.74
Rot. Bonds5

About (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one

(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one (PubChem CID 11211667) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
PubChem CID11211667
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C23H27NO3S/c25-22-20(28-18-10-5-2-6-11-18)13-15-27-23(26)21(22)19-12-7-14-24(19)16-17-8-3-1-4-9-17/h1-6,8-11,19-22,25H,7,12-16H2/t19-,20+,21-,22-/m1/s1
InChIKeyQULBJJFIBRBOMK-CIAFKFPVSA-N
XLogP3.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one with MolForge

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Related Compounds

(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799
(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
CID 178143548
(4aR,9aS,9bR)-1'-benzylspiro[3,4,4a,7,8,9,9a,9b-octahydropyrano[3,4-a]pyrrolizine-5,4'-piperidine]-1-one
CID 26314217
(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-ol
CID 135013434
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
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CID 15871960
(3R)-4-benzyl-3-phenylmorpholin-2-one
CID 12968270
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
CID 121312890
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
The IUPAC name of (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one (CID 11211667) is (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one.
What is the SMILES notation for (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
The canonical SMILES for (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one is O=C1OCC[C@H](Sc2ccccc2)[C@@H](O)[C@H]1[C@H]1CCCN1Cc1ccccc1.
What is the InChIKey of (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
The InChIKey is QULBJJFIBRBOMK-CIAFKFPVSA-N. The full InChI is InChI=1S/C23H27NO3S/c25-22-20(28-18-10-5-2-6-11-18)13-15-27-23(26)21(22)19-12-7-14-24(19)16-17-8-3-1-4-9-17/h1-6,8-11,19-22,25H,7,12-16H2/t19-,20+,21-,22-/m1/s1.
What are the key properties of (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one?
(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one has a molecular weight of 397.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one is sourced from PubChem (CID 11211667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).