(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

C12H16F3NO5 — CID 51922121

IUPAC(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2[C@@H](OC[C@H]1C(=O)O)[C@H]2C(F)(F)F
InChIInChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-5(9(17)18)4-20-8-6(7(8)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6-,7+,8-/m0/s1
InChIKeyLWSDFMTZOOHKNY-HSNKUXOKSA-N
MW311.26 g/mol
LogP1.64
Rot. Bonds1

About (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid (PubChem CID 51922121) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
PubChem CID51922121
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2[C@@H](OC[C@H]1C(=O)O)[C@H]2C(F)(F)F
InChIInChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-5(9(17)18)4-20-8-6(7(8)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6-,7+,8-/m0/s1
InChIKeyLWSDFMTZOOHKNY-HSNKUXOKSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid with MolForge

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Related Compounds

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
4-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)morpholine-3-carboxylic acid
CID 84731033
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 130942964
(2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 155904136
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
(3S,6R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 139014748
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
(3S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 86346421
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(1R,3R,5S)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 99869512

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The IUPAC name of (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) is (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The canonical SMILES for (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@H]2[C@@H](OC[C@H]1C(=O)O)[C@H]2C(F)(F)F.
What is the InChIKey of (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
The InChIKey is LWSDFMTZOOHKNY-HSNKUXOKSA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-5(9(17)18)4-20-8-6(7(8)16)12(13,14)15/h5-8H,4H2,1-3H3,(H,17,18)/t5-,6-,7+,8-/m0/s1.
What are the key properties of (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid?
(1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid has a molecular weight of 311.26 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid is sourced from PubChem (CID 51922121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).