tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate

C13H19NO3 — CID 141041340

IUPACtert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)c1ncco1
InChIInChI=1S/C13H19NO3/c1-5-6-10(12-14-7-8-16-12)9-11(15)17-13(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3/t10-/m1/s1
InChIKeyGVIJKRJTNPOMCJ-SNVBAGLBSA-N
MW237.30 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate

tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate (PubChem CID 141041340) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate
PubChem CID141041340
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)c1ncco1
InChIInChI=1S/C13H19NO3/c1-5-6-10(12-14-7-8-16-12)9-11(15)17-13(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3/t10-/m1/s1
InChIKeyGVIJKRJTNPOMCJ-SNVBAGLBSA-N
XLogP3.07
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-hydroxy-1-(1,3-oxazol-2-yl)butan-2-yl]carbamate
CID 21025725
tert-butyl N-[(3Z)-2-(1,3-oxazol-2-yl)-3-prop-1-en-2-ylhexa-3,5-dienyl]carbamate
CID 142535625
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
CID 46934895
tert-butyl 4-chloro-3-hydroxy-4-methylhex-5-enoate
CID 86054073
tert-butyl 4-[4-hydroxy-4-(1,3-oxazol-2-yl)butyl]piperidine-1-carboxylate
CID 68944924
tert-butyl (3R)-6-cyclohexyl-3-(5-methyl-1,3-oxazol-2-yl)hexanoate
CID 141041346
tert-butyl 4-amino-3-(3-methoxy-2-pyridinyl)butanoate
CID 142451308
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]hex-5-enoate
CID 121340176
tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
CID 57256728
6-O-tert-butyl 1-O-prop-2-enyl 4-amino-2-hydroxy-3-oxohexanedioate
CID 174397044

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate?
The IUPAC name of tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate (CID 141041340) is tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate?
The canonical SMILES for tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate is C=CC[C@H](CC(=O)OC(C)(C)C)c1ncco1.
What is the InChIKey of tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate?
The InChIKey is GVIJKRJTNPOMCJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-6-10(12-14-7-8-16-12)9-11(15)17-13(2,3)4/h5,7-8,10H,1,6,9H2,2-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate?
tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate has a molecular weight of 237.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(1,3-oxazol-2-yl)hex-5-enoate is sourced from PubChem (CID 141041340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).