(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C11H12F3NO4 — CID 167731106

IUPAC(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC=CCOC(=O)N1[C@H]2[C@@H](C[C@H]1C(=O)O)[C@@H]2C(F)(F)F
InChIInChI=1S/C11H12F3NO4/c1-2-3-19-10(18)15-6(9(16)17)4-5-7(8(5)15)11(12,13)14/h2,5-8H,1,3-4H2,(H,16,17)/t5-,6-,7-,8-/m0/s1
InChIKeyBKEFVDGPHYHVHP-XAMCCFCMSA-N
MW279.21 g/mol
LogP1.64
Rot. Bonds3

About (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 167731106) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID167731106
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC=CCOC(=O)N1[C@H]2[C@@H](C[C@H]1C(=O)O)[C@@H]2C(F)(F)F
InChIInChI=1S/C11H12F3NO4/c1-2-3-19-10(18)15-6(9(16)17)4-5-7(8(5)15)11(12,13)14/h2,5-8H,1,3-4H2,(H,16,17)/t5-,6-,7-,8-/m0/s1
InChIKeyBKEFVDGPHYHVHP-XAMCCFCMSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-6-ethyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167714721
prop-2-enyl (1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 167722616
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
(2R,4S)-4-azido-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 165495284
1-ethyl-4-prop-2-enoxycarbonylpiperazine-2-carboxylic acid
CID 167729197
(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
CID 51922121
4-hydroxy-1,2-bis(prop-2-enoxycarbonyl)pyrazolidine-3-carboxylic acid
CID 139760229
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
(3R,3aR,6aS)-2-prop-2-enoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 178194629

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 167731106) is (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C=CCOC(=O)N1[C@H]2[C@@H](C[C@H]1C(=O)O)[C@@H]2C(F)(F)F.
What is the InChIKey of (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is BKEFVDGPHYHVHP-XAMCCFCMSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-2-3-19-10(18)15-6(9(16)17)4-5-7(8(5)15)11(12,13)14/h2,5-8H,1,3-4H2,(H,16,17)/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 279.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6S)-2-prop-2-enoxycarbonyl-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 167731106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).