methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C13H17F3N2O4 — CID 166156950

IUPACmethyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C13H17F3N2O4/c1-12(2)6-5-18(9(8(6)12)10(20)22-3)7(19)4-17-11(21)13(14,15)16/h6,8-9H,4-5H2,1-3H3,(H,17,21)/t6?,8?,9-/m0/s1
InChIKeyRBEMYBGRRDZGJL-DMBGQZSHSA-N
MW322.28 g/mol
LogP0.32
Rot. Bonds3

About methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 166156950) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID166156950
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Namemethyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C13H17F3N2O4/c1-12(2)6-5-18(9(8(6)12)10(20)22-3)7(19)4-17-11(21)13(14,15)16/h6,8-9H,4-5H2,1-3H3,(H,17,21)/t6?,8?,9-/m0/s1
InChIKeyRBEMYBGRRDZGJL-DMBGQZSHSA-N
XLogP0.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 166156950) is methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1C2C(CN1C(=O)CNC(=O)C(F)(F)F)C2(C)C.
What is the InChIKey of methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is RBEMYBGRRDZGJL-DMBGQZSHSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-12(2)6-5-18(9(8(6)12)10(20)22-3)7(19)4-17-11(21)13(14,15)16/h6,8-9H,4-5H2,1-3H3,(H,17,21)/t6?,8?,9-/m0/s1.
What are the key properties of methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 322.28 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 166156950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).