(4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one

C23H27NO5 — CID 102160197

IUPAC(4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one
SMILESCCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5/c1-3-7-20(21(25)17-10-12-19(28-2)13-11-17)22(26)24-18(15-29-23(24)27)14-16-8-5-4-6-9-16/h4-6,8-13,18,20-21,25H,3,7,14-15H2,1-2H3/t18-,20+,21+/m0/s1
InChIKeyVICXFZQYUMSQGS-CEWLAPEOSA-N
MW397.47 g/mol
LogP3.73
Rot. Bonds8

About (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one (PubChem CID 102160197) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one
PubChem CID102160197
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one
SMILESCCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(OC)cc1
InChIInChI=1S/C23H27NO5/c1-3-7-20(21(25)17-10-12-19(28-2)13-11-17)22(26)24-18(15-29-23(24)27)14-16-8-5-4-6-9-16/h4-6,8-13,18,20-21,25H,3,7,14-15H2,1-2H3/t18-,20+,21+/m0/s1
InChIKeyVICXFZQYUMSQGS-CEWLAPEOSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxybenzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 16728325
4-(trifluoromethoxy)benzyl allyl(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)carbamate
CID 49798080
Sanjoinine G1
CID 10460277
(4R,5R)-5-[(S)-Hydroxy-(4-methoxy-phenyl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397982
(2R,8aR)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 70681411
(2R,8aS)-2-hydroxy-7-(4-methoxyphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 70689817
2-[(4R)-4-hydroxy-1-(2-phenylacetyl)pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 73347534
(4E)-1-(2-hydroxyethyl)-4-[hydroxy(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6303529
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 52937509
3-[6-(4-Methoxyphenyl)hexanoyl]-1,3-oxazolidin-2-one
CID 145975184
Discarin G
CID 134692472
(3S,4S)-3-[(R)-ethoxy-(4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-1-methylpyrrolidin-2-one
CID 162871439

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one (CID 102160197) is (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one is CCC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccc(OC)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is VICXFZQYUMSQGS-CEWLAPEOSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-7-20(21(25)17-10-12-19(28-2)13-11-17)22(26)24-18(15-29-23(24)27)14-16-8-5-4-6-9-16/h4-6,8-13,18,20-21,25H,3,7,14-15H2,1-2H3/t18-,20+,21+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 397.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102160197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).