methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C9H12FNO3 — CID 166662731

IUPACmethyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCC(F)C1C(C)=NO2
InChIInChI=1S/C9H12FNO3/c1-5-7-6(10)3-4-9(7,14-11-5)8(12)13-2/h6-7H,3-4H2,1-2H3
InChIKeyBDTYFPBTSDINKC-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.05
Rot. Bonds1

About methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662731) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662731
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Namemethyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCOC(=O)C12CCC(F)C1C(C)=NO2
InChIInChI=1S/C9H12FNO3/c1-5-7-6(10)3-4-9(7,14-11-5)8(12)13-2/h6-7H,3-4H2,1-2H3
InChIKeyBDTYFPBTSDINKC-UHFFFAOYSA-N
XLogP1.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 166662421
CID 166662421
CID 166662436
CID 166662436
CID 166662517
CID 166662517
CID 166662522
CID 166662522
CID 166662526
CID 166662526
CID 166662529
CID 166662529
CID 166662531
CID 166662531
CID 166662532
CID 166662532
CID 166662540
CID 166662540
CID 166662564
CID 166662564
CID 166662572
CID 166662572
CID 166662573
CID 166662573

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662731) is methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is COC(=O)C12CCC(F)C1C(C)=NO2.
What is the InChIKey of methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is BDTYFPBTSDINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-5-7-6(10)3-4-9(7,14-11-5)8(12)13-2/h6-7H,3-4H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 201.20 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).