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

C14H21NO2 — CID 166755280

IUPAC(4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)N1C(=O)O[C@H](C2(C)C=CC=CC2)[C@@H]1C
InChIInChI=1S/C14H21NO2/c1-10(2)15-11(3)12(17-13(15)16)14(4)8-6-5-7-9-14/h5-8,10-12H,9H2,1-4H3/t11-,12-,14?/m0/s1
InChIKeyZZAAVEMPANOOHA-VHBIQUBJSA-N
MW235.33 g/mol
LogP3.13
Rot. Bonds2

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

(4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 166755280) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID166755280
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)N1C(=O)O[C@H](C2(C)C=CC=CC2)[C@@H]1C
InChIInChI=1S/C14H21NO2/c1-10(2)15-11(3)12(17-13(15)16)14(4)8-6-5-7-9-14/h5-8,10-12H,9H2,1-4H3/t11-,12-,14?/m0/s1
InChIKeyZZAAVEMPANOOHA-VHBIQUBJSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one (CID 166755280) is (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one is CC(C)N1C(=O)O[C@H](C2(C)C=CC=CC2)[C@@H]1C.
What is the InChIKey of (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZZAAVEMPANOOHA-VHBIQUBJSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)15-11(3)12(17-13(15)16)14(4)8-6-5-7-9-14/h5-8,10-12H,9H2,1-4H3/t11-,12-,14?/m0/s1.
What are the key properties of (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one?
(4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 235.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 166755280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).