(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C15H20F2N2O4 — CID 166156882

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C(F)F)C3CC3)C[C@@H]21
InChIInChI=1S/C15H20F2N2O4/c1-15(2)7-5-19(10(8(7)15)14(22)23)13(21)9(6-3-4-6)18-12(20)11(16)17/h6-11H,3-5H2,1-2H3,(H,18,20)(H,22,23)/t7-,8-,9-,10-/m0/s1
InChIKeyYZDXHCMYZSYERL-XKNYDFJKSA-N
MW330.33 g/mol
LogP0.71
Rot. Bonds5

About (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166156882) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166156882
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C(F)F)C3CC3)C[C@@H]21
InChIInChI=1S/C15H20F2N2O4/c1-15(2)7-5-19(10(8(7)15)14(22)23)13(21)9(6-3-4-6)18-12(20)11(16)17/h6-11H,3-5H2,1-2H3,(H,18,20)(H,22,23)/t7-,8-,9-,10-/m0/s1
InChIKeyYZDXHCMYZSYERL-XKNYDFJKSA-N
XLogP0.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 166156882) is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)[C@@H]2[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C(F)F)C3CC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is YZDXHCMYZSYERL-XKNYDFJKSA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-15(2)7-5-19(10(8(7)15)14(22)23)13(21)9(6-3-4-6)18-12(20)11(16)17/h6-11H,3-5H2,1-2H3,(H,18,20)(H,22,23)/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 330.33 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2-difluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166156882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).