(4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C7H11NO3 — CID 45082197

IUPAC(4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC(C)C1=N[C@H](C(=O)O)CO1
InChIInChI=1S/C7H11NO3/c1-4(2)6-8-5(3-11-6)7(9)10/h4-5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyVAJPROOEDQJSQS-YFKPBYRVSA-N
MW157.17 g/mol
LogP0.52
Rot. Bonds2

About (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

(4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 45082197) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID45082197
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCC(C)C1=N[C@H](C(=O)O)CO1
InChIInChI=1S/C7H11NO3/c1-4(2)6-8-5(3-11-6)7(9)10/h4-5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyVAJPROOEDQJSQS-YFKPBYRVSA-N
XLogP0.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.52
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
2-(Fluoromethyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 129175202
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
Methyl 2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 75480505
4-(hydroxymethyl)-2-methyl-4H-1,3-oxazol-5-one
CID 91067375
(S)-Methyl 2-isopropyl-4,5-dihydrooxazole-4-carboxylate
CID 45096525
methyl (4S)-2-propyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 97184619
Methyl 2-ethyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 12296658
2,4-dimethyl-5H-1,3-oxazole-4-carboxylic acid
CID 19981022
methyl (4R)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 29928454

Frequently Asked Questions

What is the IUPAC name of (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 45082197) is (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is CC(C)C1=N[C@H](C(=O)O)CO1.
What is the InChIKey of (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is VAJPROOEDQJSQS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4(2)6-8-5(3-11-6)7(9)10/h4-5H,3H2,1-2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
(4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 157.17 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 45082197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).