(4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

C13H21NO7 — CID 10979593

IUPAC(4S,5R)-5-(carboxymethyl)-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)[C@@H](CC(=O)O)OC1(C)C
InChIInChI=1S/C13H21NO7/c1-12(2,3)21-11(19)14-9(10(17)18)7(6-8(15)16)20-13(14,4)5/h7,9H,6H2,1-5H3,(H,15,16)(H,17,18)/t7-,9+/m1/s1
InChIKeyQNAQWWCNGPXZNT-APPZFPTMSA-N
MW303.31 g/mol
LogP1.29
Rot. Bonds3

About (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid

(4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 10979593) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID10979593
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name(4S,5R)-5-(carboxymethyl)-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)[C@@H](CC(=O)O)OC1(C)C
InChIInChI=1S/C13H21NO7/c1-12(2,3)21-11(19)14-9(10(17)18)7(6-8(15)16)20-13(14,4)5/h7,9H,6H2,1-5H3,(H,15,16)(H,17,18)/t7-,9+/m1/s1
InChIKeyQNAQWWCNGPXZNT-APPZFPTMSA-N
XLogP1.29
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid with MolForge

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Related Compounds

(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 10956272
(S)-3-Boc-2,2-dimethyloxazolidine-4-propanoic Acid
CID 10635974
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-1-hydroxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 90176449
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R)-3,3,3-trifluoro-1-hydroxy-2-(methoxycarbonyl)propyl]-1,3-oxazolidine-3-carboxylate
CID 117916025
1-(1,1-Dimethylethyl) (2R,3S)-3-(acetyloxy)-1,2-pyrrolidinedicarboxylate
CID 11129465
1-Tert-butyl 2-ethyl (2r,3s)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 11821309
(4R)-4-(2-carboxyethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 11623850
tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14999469
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209428
tert-butyl (4S)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 49793323
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid (CID 10979593) is (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-(carboxymethyl)-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)[C@@H](CC(=O)O)OC1(C)C.
What is the InChIKey of (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is QNAQWWCNGPXZNT-APPZFPTMSA-N. The full InChI is InChI=1S/C13H21NO7/c1-12(2,3)21-11(19)14-9(10(17)18)7(6-8(15)16)20-13(14,4)5/h7,9H,6H2,1-5H3,(H,15,16)(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid?
(4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(carboxymethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 10979593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).