tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C18H27F3N2O3 — CID 90020466

IUPACtert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H27F3N2O3/c1-17(2,3)26-16(25)23-13-7-10(13)8-14(23)15(24)22-12-6-4-5-11(9-12)18(19,20)21/h10-14H,4-9H2,1-3H3,(H,22,24)/t10-,11+,12-,13-,14+/m1/s1
InChIKeyGCBVHKVVSSQYGC-ITGHMWBKSA-N
MW376.42 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90020466) has the molecular formula C18H27F3N2O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90020466
Molecular FormulaC18H27F3N2O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H27F3N2O3/c1-17(2,3)26-16(25)23-13-7-10(13)8-14(23)15(24)22-12-6-4-5-11(9-12)18(19,20)21/h10-14H,4-9H2,1-3H3,(H,22,24)/t10-,11+,12-,13-,14+/m1/s1
InChIKeyGCBVHKVVSSQYGC-ITGHMWBKSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-Butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 51358357
(s)-[1-Cyclohexyl-2-(3,3-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 57463833
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-(6,6,6-trifluoro-3-oxamoylhexanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58262746
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-4,5-dioxo-3-(2,2,2-trifluoroethyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263278
tert-butyl N-[2-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 58605999
tert-butyl N-[(1S)-2-[(1R,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]carbamate
CID 59115631
(S)-[1-(trans-4-amino-cyclohexyl)-2-(3,3-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 60041871
tert-butyl N-[1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 69720123
tert-butyl N-[1-(4-aminocyclohexyl)-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 69752785
tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamate
CID 88030504
tert-butyl N-[1-cyclohexyl-2-oxo-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethyl]carbamate
CID 88030506
(1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-3-carboxylic acid cyclohexylmethyl-amide trifluoroacetate
CID 90019269

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90020466) is tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is GCBVHKVVSSQYGC-ITGHMWBKSA-N. The full InChI is InChI=1S/C18H27F3N2O3/c1-17(2,3)26-16(25)23-13-7-10(13)8-14(23)15(24)22-12-6-4-5-11(9-12)18(19,20)21/h10-14H,4-9H2,1-3H3,(H,22,24)/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90020466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).