[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate

C29H35NO6 — CID 70266411

IUPAC[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)N2CC(c3ccc4c(c3)OCO4)OC2=O)([C@@H](C)c2ccccc2)C1
InChIInChI=1S/C29H35NO6/c1-18(2)23-12-10-19(3)15-29(23,20(4)21-8-6-5-7-9-21)36-28(32)30-16-26(35-27(30)31)22-11-13-24-25(14-22)34-17-33-24/h5-9,11,13-14,18-20,23,26H,10,12,15-17H2,1-4H3/t19?,20-,23?,26?,29?/m0/s1
InChIKeyCGLWNKYLMXEGET-FGXPJZKKSA-N
MW493.60 g/mol
LogP6.68
Rot. Bonds5

About [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate

[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 70266411) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID70266411
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)N2CC(c3ccc4c(c3)OCO4)OC2=O)([C@@H](C)c2ccccc2)C1
InChIInChI=1S/C29H35NO6/c1-18(2)23-12-10-19(3)15-29(23,20(4)21-8-6-5-7-9-21)36-28(32)30-16-26(35-27(30)31)22-11-13-24-25(14-22)34-17-33-24/h5-9,11,13-14,18-20,23,26H,10,12,15-17H2,1-4H3/t19?,20-,23?,26?,29?/m0/s1
InChIKeyCGLWNKYLMXEGET-FGXPJZKKSA-N
XLogP6.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one
CID 82092989
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12013009
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10720982
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 23345224
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
N-[2-[methylsulfonyl(1-phenylethyl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 113066849
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
1-(1,3-benzodioxol-5-yl)-2-(1-phenylethoxy)ethanone
CID 62030981

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate (CID 70266411) is [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate is CC1CCC(C(C)C)C(OC(=O)N2CC(c3ccc4c(c3)OCO4)OC2=O)([C@@H](C)c2ccccc2)C1.
What is the InChIKey of [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is CGLWNKYLMXEGET-FGXPJZKKSA-N. The full InChI is InChI=1S/C29H35NO6/c1-18(2)23-12-10-19(3)15-29(23,20(4)21-8-6-5-7-9-21)36-28(32)30-16-26(35-27(30)31)22-11-13-24-25(14-22)34-17-33-24/h5-9,11,13-14,18-20,23,26H,10,12,15-17H2,1-4H3/t19?,20-,23?,26?,29?/m0/s1.
What are the key properties of [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate?
[5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[(1S)-1-phenylethyl]-2-propan-2-ylcyclohexyl] 5-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70266411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).