methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate

C10H12F3NO3 — CID 71764493

IUPACmethyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C10H12F3NO3/c1-17-8(15)6-2-5-3-14(4-7(5)6)9(16)10(11,12)13/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyQUAFXMQCXSFCLF-VQVTYTSYSA-N
MW251.20 g/mol
LogP0.82
Rot. Bonds1

About methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate

methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 71764493) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID71764493
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Namemethyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C10H12F3NO3/c1-17-8(15)6-2-5-3-14(4-7(5)6)9(16)10(11,12)13/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyQUAFXMQCXSFCLF-VQVTYTSYSA-N
XLogP0.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Related Compounds

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 79036490
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
1-[3-(dimethylamino)azetidin-1-yl]-2,2,2-trifluoroethanone
CID 126719279
2,2,2-trifluoro-1-(3-fluoro-5-methylpiperidin-1-yl)ethanone
CID 134827930
methyl (1S,2R,6S,7S,8R)-4,4,5,5-tetrafluoro-3-thiatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 98394053
methyl (3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylate
CID 129413287
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate (CID 71764493) is methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate is COC(=O)[C@H]1C[C@@H]2CN(C(=O)C(F)(F)F)C[C@@H]21.
What is the InChIKey of methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is QUAFXMQCXSFCLF-VQVTYTSYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-17-8(15)6-2-5-3-14(4-7(5)6)9(16)10(11,12)13/h5-7H,2-4H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate?
methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-3-(2,2,2-trifluoroacetyl)-3-azabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 71764493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).