4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid

C16H29NO5 — CID 68653916

IUPAC4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-14(2,3)22-13(20)17-11(10-21-16(17,6)7)8-15(4,5)9-12(18)19/h11H,8-10H2,1-7H3,(H,18,19)
InChIKeyHYNJHOLVKIEXKS-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.25
Rot. Bonds4

About 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid

4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid (PubChem CID 68653916) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
PubChem CID68653916
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-14(2,3)22-13(20)17-11(10-21-16(17,6)7)8-15(4,5)9-12(18)19/h11H,8-10H2,1-7H3,(H,18,19)
InChIKeyHYNJHOLVKIEXKS-UHFFFAOYSA-N
XLogP3.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 68653260
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
tert-butyl (4S)-4-[(2S)-3,3-difluoro-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118422566
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid (CID 68653916) is 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)CC1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
The InChIKey is HYNJHOLVKIEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-14(2,3)22-13(20)17-11(10-21-16(17,6)7)8-15(4,5)9-12(18)19/h11H,8-10H2,1-7H3,(H,18,19).
What are the key properties of 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid?
4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid has a molecular weight of 315.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68653916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).