3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

C11H18FNO3 — CID 167362822

IUPAC3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)C1=NOC(C)(C(=O)OCCCF)C1
InChIInChI=1S/C11H18FNO3/c1-8(2)9-7-11(3,16-13-9)10(14)15-6-4-5-12/h8H,4-7H2,1-3H3
InChIKeyRCRVGZUOHGIKJT-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.08
Rot. Bonds5

About 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167362822) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
PubChem CID167362822
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)C1=NOC(C)(C(=O)OCCCF)C1
InChIInChI=1S/C11H18FNO3/c1-8(2)9-7-11(3,16-13-9)10(14)15-6-4-5-12/h8H,4-7H2,1-3H3
InChIKeyRCRVGZUOHGIKJT-UHFFFAOYSA-N
XLogP2.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Methyl 3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 11401186
2,2-difluoropropyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362747
2,2-difluoropropyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362753
2,2-difluoroethyl 3-tert-butyl-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 167362759
ethyl 5-ethyl-4-fluoro-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362776
2,2,2-trifluoroethyl 5-ethyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362783
Ethyl 3-tert-butyl-4-(trifluoromethyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 167362784
2-fluoroethyl 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167362785
3,3,3-trifluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362803
2,2-difluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362811
ethyl 4-fluoro-5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362812
methyl 5-fluoro-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362825

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (CID 167362822) is 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is CC(C)C1=NOC(C)(C(=O)OCCCF)C1.
What is the InChIKey of 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is RCRVGZUOHGIKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-8(2)9-7-11(3,16-13-9)10(14)15-6-4-5-12/h8H,4-7H2,1-3H3.
What are the key properties of 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167362822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).