7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C16H23F3N2O4 — CID 170904294

IUPAC7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C=C[C@H](N2C(=O)OC(C)(C)C)[C@@]1(NC)C(F)(F)F
InChIInChI=1S/C16H23F3N2O4/c1-6-24-12(22)11-9-7-8-10(15(11,20-5)16(17,18)19)21(9)13(23)25-14(2,3)4/h7-11,20H,6H2,1-5H3/t9-,10+,11-,15+/m1/s1
InChIKeyCBCKLVYULQPEIE-RSQPEXBXSA-N
MW364.36 g/mol
LogP2.24
Rot. Bonds3

About 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 170904294) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID170904294
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Name7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C=C[C@H](N2C(=O)OC(C)(C)C)[C@@]1(NC)C(F)(F)F
InChIInChI=1S/C16H23F3N2O4/c1-6-24-12(22)11-9-7-8-10(15(11,20-5)16(17,18)19)21(9)13(23)25-14(2,3)4/h7-11,20H,6H2,1-5H3/t9-,10+,11-,15+/m1/s1
InChIKeyCBCKLVYULQPEIE-RSQPEXBXSA-N
XLogP2.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 3-O-methyl 7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 138114415
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
2-O-tert-butyl 3-O-ethyl (3S)-5-hydroxy-5-(trifluoromethyl)-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 170991610
1-O-tert-butyl 2-O,3-O-diethyl (2R,3S)-2-(trifluoromethyl)aziridine-1,2,3-tricarboxylate
CID 11302697
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl (1S,5S)-5-(2,2,2-trifluoroethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 169198789
2-O-tert-butyl 3-O-ethyl (1S,3S,4R)-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 12042938
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 170904294) is 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is CCOC(=O)[C@H]1[C@H]2C=C[C@H](N2C(=O)OC(C)(C)C)[C@@]1(NC)C(F)(F)F.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is CBCKLVYULQPEIE-RSQPEXBXSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c1-6-24-12(22)11-9-7-8-10(15(11,20-5)16(17,18)19)21(9)13(23)25-14(2,3)4/h7-11,20H,6H2,1-5H3/t9-,10+,11-,15+/m1/s1.
What are the key properties of 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 364.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl (1R,2S,3R,4S)-3-(methylamino)-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 170904294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).