(1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

C22H33F3N2O5 — CID 20684713

IUPAC(1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@@H]2C[C@@]21C(=O)O)[C@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H33F3N2O5/c1-20(2,3)32-19(31)26-16(15(22(23,24)25)13-8-5-4-6-9-13)17(28)27-11-7-10-14-12-21(14,27)18(29)30/h13-16H,4-12H2,1-3H3,(H,26,31)(H,29,30)/t14-,15+,16-,21+/m1/s1
InChIKeyVGTRABHRICREFR-KQDGPHEJSA-N
MW462.51 g/mol
LogP4.10
Rot. Bonds5

About (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

(1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 20684713) has the molecular formula C22H33F3N2O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID20684713
Molecular FormulaC22H33F3N2O5
Molecular Weight462.51 g/mol
Exact Mass462.23
IUPAC Name(1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@@H]2C[C@@]21C(=O)O)[C@H](C1CCCCC1)C(F)(F)F
InChIInChI=1S/C22H33F3N2O5/c1-20(2,3)32-19(31)26-16(15(22(23,24)25)13-8-5-4-6-9-13)17(28)27-11-7-10-14-12-21(14,27)18(29)30/h13-16H,4-12H2,1-3H3,(H,26,31)(H,29,30)/t14-,15+,16-,21+/m1/s1
InChIKeyVGTRABHRICREFR-KQDGPHEJSA-N
XLogP4.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 20684713) is (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@@H]2C[C@@]21C(=O)O)[C@H](C1CCCCC1)C(F)(F)F.
What is the InChIKey of (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is VGTRABHRICREFR-KQDGPHEJSA-N. The full InChI is InChI=1S/C22H33F3N2O5/c1-20(2,3)32-19(31)26-16(15(22(23,24)25)13-8-5-4-6-9-13)17(28)27-11-7-10-14-12-21(14,27)18(29)30/h13-16H,4-12H2,1-3H3,(H,26,31)(H,29,30)/t14-,15+,16-,21+/m1/s1.
What are the key properties of (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
(1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-[(2R,3S)-3-cyclohexyl-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 20684713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).