(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one

C23H29NO2 — CID 161384859

IUPAC(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one
SMILESCc1cccc([C@H](C)CC[C@H]2CN([C@@H](C)c3cccc(C)c3)C(=O)O2)c1
InChIInChI=1S/C23H29NO2/c1-16-7-5-9-20(13-16)18(3)11-12-22-15-24(23(25)26-22)19(4)21-10-6-8-17(2)14-21/h5-10,13-14,18-19,22H,11-12,15H2,1-4H3/t18-,19+,22+/m1/s1
InChIKeyOTVWEVHHFQSQHC-DXIQSLLYSA-N
MW351.49 g/mol
LogP5.77
Rot. Bonds6

About (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one

(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one (PubChem CID 161384859) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one
PubChem CID161384859
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one
SMILESCc1cccc([C@H](C)CC[C@H]2CN([C@@H](C)c3cccc(C)c3)C(=O)O2)c1
InChIInChI=1S/C23H29NO2/c1-16-7-5-9-20(13-16)18(3)11-12-22-15-24(23(25)26-22)19(4)21-10-6-8-17(2)14-21/h5-10,13-14,18-19,22H,11-12,15H2,1-4H3/t18-,19+,22+/m1/s1
InChIKeyOTVWEVHHFQSQHC-DXIQSLLYSA-N
XLogP5.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(5R)-5-[(3R)-3-(3-methoxyphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one
CID 162237882
4-[(2R)-4-[(5S)-3-[(1S)-1-(4-formyloxyphenyl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]butan-2-yl]benzoic acid
CID 159999054
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
1-(3-methylphenyl)-3-(oxiran-2-yl)propan-1-ol
CID 165440568
2-(3-methylphenoxy)-N-[(2-oxo-3-propan-2-yl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 110726002
3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81019471
(5S)-3-[(1R)-1-phenylethyl]-5-(pyrene-2-carbonyl)-1,3-oxazolidin-2-one
CID 11122628
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65167390
3-(3-methylphenyl)butyl formate
CID 175435765
2-(3-methylphenyl)propan-1-ol
CID 21478686
(5R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-5-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]-1,3-oxazolidin-2-one
CID 56968307
(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 143170130

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one (CID 161384859) is (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one is Cc1cccc([C@H](C)CC[C@H]2CN([C@@H](C)c3cccc(C)c3)C(=O)O2)c1.
What is the InChIKey of (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one?
The InChIKey is OTVWEVHHFQSQHC-DXIQSLLYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-16-7-5-9-20(13-16)18(3)11-12-22-15-24(23(25)26-22)19(4)21-10-6-8-17(2)14-21/h5-10,13-14,18-19,22H,11-12,15H2,1-4H3/t18-,19+,22+/m1/s1.
What are the key properties of (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one?
(5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one has a molecular weight of 351.49 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3R)-3-(3-methylphenyl)butyl]-3-[(1S)-1-(3-methylphenyl)ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 161384859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).