5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate

C13H17ClF3NO5 — CID 165438743

IUPAC5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C(C(F)(F)F)[C@@H]2OC[C@H]1C(=O)OCCl
InChIInChI=1S/C13H17ClF3NO5/c1-12(2,3)23-11(20)18-6(10(19)22-5-14)4-21-9-7(8(9)18)13(15,16)17/h6-9H,4-5H2,1-3H3/t6-,7?,8+,9-/m0/s1
InChIKeyHXPRCNNPOFKVML-ZZMKPFPKSA-N
MW359.73 g/mol
LogP2.29
Rot. Bonds2

About 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate

5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate (PubChem CID 165438743) has the molecular formula C13H17ClF3NO5 and a molecular weight of 359.73 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
PubChem CID165438743
Molecular FormulaC13H17ClF3NO5
Molecular Weight359.73 g/mol
Exact Mass359.07
IUPAC Name5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C(C(F)(F)F)[C@@H]2OC[C@H]1C(=O)OCCl
InChIInChI=1S/C13H17ClF3NO5/c1-12(2,3)23-11(20)18-6(10(19)22-5-14)4-21-9-7(8(9)18)13(15,16)17/h6-9H,4-5H2,1-3H3/t6-,7?,8+,9-/m0/s1
InChIKeyHXPRCNNPOFKVML-ZZMKPFPKSA-N
XLogP2.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
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CID 85120063
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CID 165438949
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
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tert-butyl (4R)-4-(hydroxymethyl)-2-methyl-1,3-oxazolidine-3-carboxylate
CID 150151533
3-O-tert-butyl 4-O-propan-2-yl (2S,4S)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 164784727
3-O-tert-butyl 4-O-propan-2-yl (2S,4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 155185679
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate (CID 165438743) is 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H]2C(C(F)(F)F)[C@@H]2OC[C@H]1C(=O)OCCl.
What is the InChIKey of 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
The InChIKey is HXPRCNNPOFKVML-ZZMKPFPKSA-N. The full InChI is InChI=1S/C13H17ClF3NO5/c1-12(2,3)23-11(20)18-6(10(19)22-5-14)4-21-9-7(8(9)18)13(15,16)17/h6-9H,4-5H2,1-3H3/t6-,7?,8+,9-/m0/s1.
What are the key properties of 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate?
5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate has a molecular weight of 359.73 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-(chloromethyl) (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4,5-dicarboxylate is sourced from PubChem (CID 165438743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).