(4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C6H9NO3 — CID 70521182

IUPAC(4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC1=N[C@H](C(=O)O)[C@@H](C)O1
InChIInChI=1S/C6H9NO3/c1-3-5(6(8)9)7-4(2)10-3/h3,5H,1-2H3,(H,8,9)/t3-,5+/m1/s1
InChIKeyAPSOWWWNYISRGN-WUJLRWPWSA-N
MW143.14 g/mol
LogP0.28
Rot. Bonds1

About (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

(4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 70521182) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID70521182
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC1=N[C@H](C(=O)O)[C@@H](C)O1
InChIInChI=1S/C6H9NO3/c1-3-5(6(8)9)7-4(2)10-3/h3,5H,1-2H3,(H,8,9)/t3-,5+/m1/s1
InChIKeyAPSOWWWNYISRGN-WUJLRWPWSA-N
XLogP0.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Ethoxycarbonyl-2-methyl-2-oxazoline
CID 538229
Methyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10844497
Methyl 2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 20588522
methyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928452
Ethyl (4S)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10953777
Trans-methyl 5-methyl-4,5-dihydrooxazole-4-carboxylate
CID 14176449
Methyl (4R,5R)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14176450
(4S,5S)-Methyl 5-methyl-4,5-dihydrooxazole-4-carboxylate
CID 14176451
Ethyl 2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 44720605
4-(hydroxymethyl)-2-methyl-4H-1,3-oxazol-5-one
CID 91067375
(2S,3R)-2-(ethylideneamino)-3-hydroxybutanoic acid
CID 57372548
Methyl 5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14176448

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 70521182) is (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is CC1=N[C@H](C(=O)O)[C@@H](C)O1.
What is the InChIKey of (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is APSOWWWNYISRGN-WUJLRWPWSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-5(6(8)9)7-4(2)10-3/h3,5H,1-2H3,(H,8,9)/t3-,5+/m1/s1.
What are the key properties of (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
(4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,5-dimethyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 70521182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).