(4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one

C16H21NO3 — CID 11334854

IUPAC(4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CC[C@H]1[C@H](CC)OC(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-8-13-15(4-2)20-16(19)17(13)14(11-18)12-9-6-5-7-10-12/h3,5-7,9-10,13-15,18H,1,4,8,11H2,2H3/t13-,14+,15-/m0/s1
InChIKeyJQRHQDKSRWWUNA-ZNMIVQPWSA-N
MW275.35 g/mol
LogP2.90
Rot. Bonds6

About (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one

(4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one (PubChem CID 11334854) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one
PubChem CID11334854
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CC[C@H]1[C@H](CC)OC(=O)N1[C@H](CO)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-3-8-13-15(4-2)20-16(19)17(13)14(11-18)12-9-6-5-7-10-12/h3,5-7,9-10,13-15,18H,1,4,8,11H2,2H3/t13-,14+,15-/m0/s1
InChIKeyJQRHQDKSRWWUNA-ZNMIVQPWSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-4,5,5-trimethyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 3438279
3-Benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 2793798
3-Benzyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 3872332
(4S)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
CID 71713801
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
octyl N-benzyl-N-[3-[benzyl(octoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469841
(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
CID 71713802
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
5-Benzyl-3-methyl-1,3-oxazolidin-2-one
CID 3046888

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one (CID 11334854) is (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one is C=CC[C@H]1[C@H](CC)OC(=O)N1[C@H](CO)c1ccccc1.
What is the InChIKey of (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one?
The InChIKey is JQRHQDKSRWWUNA-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-8-13-15(4-2)20-16(19)17(13)14(11-18)12-9-6-5-7-10-12/h3,5-7,9-10,13-15,18H,1,4,8,11H2,2H3/t13-,14+,15-/m0/s1.
What are the key properties of (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one?
(4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-prop-2-enyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11334854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).