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

C13H23NO5 — CID 10635974

IUPAC3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC(=O)O)COC1(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-9(6-7-10(15)16)8-18-13(14,4)5/h9H,6-8H2,1-5H3,(H,15,16)/t9-/m0/s1
InChIKeyPXCSPPQQGFVQPU-VIFPVBQESA-N
MW273.33 g/mol
LogP2.22
Rot. Bonds3

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

3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid (PubChem CID 10635974) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
PubChem CID10635974
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CCC(=O)O)COC1(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-9(6-7-10(15)16)8-18-13(14,4)5/h9H,6-8H2,1-5H3,(H,15,16)/t9-/m0/s1
InChIKeyPXCSPPQQGFVQPU-VIFPVBQESA-N
XLogP2.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
CID 68653916
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl 4-(4-ethoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 137333252
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
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
3-(2,2,3-trimethyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23594724
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118494576

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid (CID 10635974) is 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid is CC(C)(C)OC(=O)N1[C@@H](CCC(=O)O)COC1(C)C.
What is the InChIKey of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
The InChIKey is PXCSPPQQGFVQPU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(17)14-9(6-7-10(15)16)8-18-13(14,4)5/h9H,6-8H2,1-5H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid?
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid is sourced from PubChem (CID 10635974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).