2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid

C25H35NO6 — CID 70034666

IUPAC2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(Cc2ccccc2)C(CC2CCC(=O)CC2C(=O)O)OC1(C)C
InChIInChI=1S/C25H35NO6/c1-24(2,3)32-23(30)26-20(13-16-9-7-6-8-10-16)21(31-25(26,4)5)14-17-11-12-18(27)15-19(17)22(28)29/h6-10,17,19-21H,11-15H2,1-5H3,(H,28,29)
InChIKeyWEAQNTQDWRLSAF-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.43
Rot. Bonds5

About 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid

2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid (PubChem CID 70034666) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid
PubChem CID70034666
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(Cc2ccccc2)C(CC2CCC(=O)CC2C(=O)O)OC1(C)C
InChIInChI=1S/C25H35NO6/c1-24(2,3)32-23(30)26-20(13-16-9-7-6-8-10-16)21(31-25(26,4)5)14-17-11-12-18(27)15-19(17)22(28)29/h6-10,17,19-21H,11-15H2,1-5H3,(H,28,29)
InChIKeyWEAQNTQDWRLSAF-UHFFFAOYSA-N
XLogP4.43
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
5-[(4R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
CID 70399400
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
CID 20595712
CID 20595712
tert-butyl (4S,5S)-4-benzyl-5-[[(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-3,4-dihydro-2H-isoquinolin-4-yl]-1H-pyrrol-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11767314
tert-butyl (4R,5S)-4-benzyl-2,2-dimethyl-5-[4-(2-oxo-1-pyridinyl)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70240794
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid (CID 70034666) is 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N1C(Cc2ccccc2)C(CC2CCC(=O)CC2C(=O)O)OC1(C)C.
What is the InChIKey of 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is WEAQNTQDWRLSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-24(2,3)32-23(30)26-20(13-16-9-7-6-8-10-16)21(31-25(26,4)5)14-17-11-12-18(27)15-19(17)22(28)29/h6-10,17,19-21H,11-15H2,1-5H3,(H,28,29).
What are the key properties of 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid?
2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 70034666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).