(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

C11H19NO5 — CID 6932187

IUPAC(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C
InChIInChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyXUYBSTJQGVZMSK-ZETCQYMHSA-N
MW245.27 g/mol
LogP1.44
Rot. Bonds1

About (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 6932187) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID6932187
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C
InChIInChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1
InChIKeyXUYBSTJQGVZMSK-ZETCQYMHSA-N
XLogP1.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (R)-(+)-
CID 178792
3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, (S)-(-)-
CID 179824
3-tert-butyl 4-methyl (4R)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 688220
3-tert-Butyl 4-methyl (4S)-2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
CID 688221
(R)-4-Hydroxymethyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 11053464
4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid
CID 2760133
(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 10956272
(S)-4-Hydroxymethyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 11053463
Methyl 2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
CID 582488
(3S)-4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid
CID 1512537
(3R)-4-(tert-Butoxycarbonyl)morpholine-3-carboxylic acid
CID 1512538
Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14409442

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (CID 6932187) is (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C.
What is the InChIKey of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is XUYBSTJQGVZMSK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19NO5/c1-10(2,3)17-9(15)12-7(8(13)14)6-16-11(12,4)5/h7H,6H2,1-5H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 6932187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).