6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C19H21F3N2O4 — CID 170164560

IUPAC6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)[C@H](Cc3ccccc3)NC(=O)C(F)(F)F)C(C(=O)O)C21
InChIInChI=1S/C19H21F3N2O4/c1-18(2)11-9-24(14(13(11)18)16(26)27)15(25)12(23-17(28)19(20,21)22)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3,(H,23,28)(H,26,27)/t11?,12-,13?,14?/m0/s1
InChIKeyTZTDZZOOLUJTRC-UDXKHGJESA-N
MW398.38 g/mol
LogP1.84
Rot. Bonds5

About 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 170164560) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID170164560
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)[C@H](Cc3ccccc3)NC(=O)C(F)(F)F)C(C(=O)O)C21
InChIInChI=1S/C19H21F3N2O4/c1-18(2)11-9-24(14(13(11)18)16(26)27)15(25)12(23-17(28)19(20,21)22)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3,(H,23,28)(H,26,27)/t11?,12-,13?,14?/m0/s1
InChIKeyTZTDZZOOLUJTRC-UDXKHGJESA-N
XLogP1.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164629
(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 163468964
(1R,2S,5S)-N-[cyano(1,6-naphthyridin-8-yl)methyl]-6,6-dimethyl-3-[3-pyridin-3-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164793
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194373
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-(oxomethylidene)pyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S)-3-naphthalen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176527920
(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 168917158
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
benzyl 3-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]-1-phenylmethoxypropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxo-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 167203488
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193702
(1R,2S,5S)-6,6-dimethyl-N-(2-phenylethyl)-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631717
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194200
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 170164560) is 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)C2CN(C(=O)[C@H](Cc3ccccc3)NC(=O)C(F)(F)F)C(C(=O)O)C21.
What is the InChIKey of 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is TZTDZZOOLUJTRC-UDXKHGJESA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-18(2)11-9-24(14(13(11)18)16(26)27)15(25)12(23-17(28)19(20,21)22)8-10-6-4-3-5-7-10/h3-7,11-14H,8-9H2,1-2H3,(H,23,28)(H,26,27)/t11?,12-,13?,14?/m0/s1.
What are the key properties of 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 398.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 170164560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).