(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one

C15H21NO2 — CID 11253654

IUPAC(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
SMILESCCCC[C@H]1NC(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-3-9-13-14(18-15(17)16-13)11-10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,16,17)/t13-,14+/m1/s1
InChIKeyMSABOTJLLRZNHR-KGLIPLIRSA-N
MW247.34 g/mol
LogP3.29
Rot. Bonds6

About (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one

(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one (PubChem CID 11253654) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
PubChem CID11253654
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one
SMILESCCCC[C@H]1NC(=O)O[C@H]1CCc1ccccc1
InChIInChI=1S/C15H21NO2/c1-2-3-9-13-14(18-15(17)16-13)11-10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,16,17)/t13-,14+/m1/s1
InChIKeyMSABOTJLLRZNHR-KGLIPLIRSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5S)-4-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 14023295
(4R,5S)-5-(hydroxymethyl)-4-pentyl-1,3-oxazolidin-2-one
CID 10797671
5-(hydroxymethyl)-4-pentadecyl-1,3-oxazolidin-2-one
CID 15847421
2-(4-butylcyclohexyl)ethylbenzene
CID 19899703
(4S,5S)-5-ethyl-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11791160
5-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115062429
(4R,5R)-4-methyl-5-(3-oxo-12-phenyldodecyl)-1,3-oxazolidin-2-one
CID 11068360
(4S,5S)-5-(2-hydroxyethyl)-4-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 11128759
(3R,4R)-4-butyl-3-phenylmethoxyazetidin-2-one
CID 10353943
(2S,5R)-2-benzyl-5-butyl-2,5-dihydro-1H-pyridin-6-one
CID 11195903
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one (CID 11253654) is (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one is CCCC[C@H]1NC(=O)O[C@H]1CCc1ccccc1.
What is the InChIKey of (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one?
The InChIKey is MSABOTJLLRZNHR-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-3-9-13-14(18-15(17)16-13)11-10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,16,17)/t13-,14+/m1/s1.
What are the key properties of (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one?
(4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one has a molecular weight of 247.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-butyl-5-(2-phenylethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11253654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).