(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one

C14H19NO3 — CID 126595961

IUPAC(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)O[C@@H](C2C=CC=CC2C)[C@H]1C
InChIInChI=1S/C14H19NO3/c1-4-12(16)15-10(3)13(18-14(15)17)11-8-6-5-7-9(11)2/h5-11,13H,4H2,1-3H3/t9?,10-,11?,13-/m1/s1
InChIKeyXRBUWXHBVLXEOI-SPGNQXPMSA-N
MW249.31 g/mol
LogP2.51
Rot. Bonds2

About (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one

(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 126595961) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID126595961
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one
SMILESCCC(=O)N1C(=O)O[C@@H](C2C=CC=CC2C)[C@H]1C
InChIInChI=1S/C14H19NO3/c1-4-12(16)15-10(3)13(18-14(15)17)11-8-6-5-7-9(11)2/h5-11,13H,4H2,1-3H3/t9?,10-,11?,13-/m1/s1
InChIKeyXRBUWXHBVLXEOI-SPGNQXPMSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 166755268
(4R,5R)-5-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-methyl-3-propan-2-yl-1,3-oxazolidin-2-one
CID 166755322
3-[(1S,2R)-2-methylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 11031075
(4S)-3-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13296315
(4S)-3-[(1S,6S)-4,6-dimethylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13949711
3-[(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 15522338
(4S)-3-[(1R,2S)-2,4-dimethylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134889339
(4S)-3-[(1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134889365
(4S)-3-[(1R)-cyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134897625
(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134900882
(4S)-3-[(1S,6S)-6-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134900885
(4S)-4-cyclohexa-2,4-dien-1-yl-3-(2-oxobutyl)-1,3-oxazolidin-2-one
CID 67581902

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one (CID 126595961) is (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one is CCC(=O)N1C(=O)O[C@@H](C2C=CC=CC2C)[C@H]1C.
What is the InChIKey of (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is XRBUWXHBVLXEOI-SPGNQXPMSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-12(16)15-10(3)13(18-14(15)17)11-8-6-5-7-9(11)2/h5-11,13H,4H2,1-3H3/t9?,10-,11?,13-/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-(6-methylcyclohexa-2,4-dien-1-yl)-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 126595961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).