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

C21H27NO8 — CID 70399400

IUPAC5-[(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
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)C(C2OC(=O)OC2C(=O)O)OC1(C)C
InChIInChI=1S/C21H27NO8/c1-20(2,3)30-18(25)22-13(11-12-9-7-6-8-10-12)14(29-21(22,4)5)15-16(17(23)24)28-19(26)27-15/h6-10,13-16H,11H2,1-5H3,(H,23,24)/t13-,14?,15?,16?/m1/s1
InChIKeyZDDWPAQEGZSVEE-JYLOXXHMSA-N
MW421.45 g/mol
LogP2.96
Rot. Bonds4

About 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

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 (PubChem CID 70399400) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID70399400
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name5-[(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
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)C(C2OC(=O)OC2C(=O)O)OC1(C)C
InChIInChI=1S/C21H27NO8/c1-20(2,3)30-18(25)22-13(11-12-9-7-6-8-10-12)14(29-21(22,4)5)15-16(17(23)24)28-19(26)27-15/h6-10,13-16H,11H2,1-5H3,(H,23,24)/t13-,14?,15?,16?/m1/s1
InChIKeyZDDWPAQEGZSVEE-JYLOXXHMSA-N
XLogP2.96
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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 (4R,5S)-4-benzyl-2,2-dimethyl-5-[4-(2-oxo-1-pyridinyl)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70240794
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
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
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
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
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
(4R,5S)-4-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 67939585
2-trimethylsilylethyl (4S,5R)-4-benzyl-5-[(2R,4R)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66697682
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)C(C2OC(=O)OC2C(=O)O)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is ZDDWPAQEGZSVEE-JYLOXXHMSA-N. The full InChI is InChI=1S/C21H27NO8/c1-20(2,3)30-18(25)22-13(11-12-9-7-6-8-10-12)14(29-21(22,4)5)15-16(17(23)24)28-19(26)27-15/h6-10,13-16H,11H2,1-5H3,(H,23,24)/t13-,14?,15?,16?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70399400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).