5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione

C13H17NO3 — CID 21150456

IUPAC5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione
SMILESCC1OC(=O)N(CC[C@@]2(C)C=CC=CC2)C1=O
InChIInChI=1S/C13H17NO3/c1-10-11(15)14(12(16)17-10)9-8-13(2)6-4-3-5-7-13/h3-6,10H,7-9H2,1-2H3/t10?,13-/m0/s1
InChIKeyWWDHNQOUOZENCL-HQVZTVAUSA-N
MW235.28 g/mol
LogP2.27
Rot. Bonds3

About 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione

5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione (PubChem CID 21150456) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione
PubChem CID21150456
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione
SMILESCC1OC(=O)N(CC[C@@]2(C)C=CC=CC2)C1=O
InChIInChI=1S/C13H17NO3/c1-10-11(15)14(12(16)17-10)9-8-13(2)6-4-3-5-7-13/h3-6,10H,7-9H2,1-2H3/t10?,13-/m0/s1
InChIKeyWWDHNQOUOZENCL-HQVZTVAUSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione with MolForge

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Related Compounds

2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
CID 146279354
(5R)-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 166755310
3-(2-ethylhexyl)-5-methyl-1,3-oxazolidine-2,4-dione
CID 121014355
(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine
CID 88639986
2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387986
2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
CID 150212551
3-(2-chloroethyl)-5-methyl-4-methylidene-1,3-oxazolidin-2-one
CID 15519024
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
1,3,5,5-tetramethylpyrrolidin-2-one
CID 58984178
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973
1-methylspiro[4.5]deca-7,9-dien-4-one
CID 11449487
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]ethanone;hydrochloride
CID 141282424

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione (CID 21150456) is 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione is CC1OC(=O)N(CC[C@@]2(C)C=CC=CC2)C1=O.
What is the InChIKey of 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is WWDHNQOUOZENCL-HQVZTVAUSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-11(15)14(12(16)17-10)9-8-13(2)6-4-3-5-7-13/h3-6,10H,7-9H2,1-2H3/t10?,13-/m0/s1.
What are the key properties of 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione?
5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 235.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 21150456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).