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

C17H26F2N2O3 — CID 90019933

IUPACtert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)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)NC1CCCCC1(F)F
InChIInChI=1S/C17H26F2N2O3/c1-16(2,3)24-15(23)21-11-8-10(11)9-12(21)14(22)20-13-6-4-5-7-17(13,18)19/h10-13H,4-9H2,1-3H3,(H,20,22)/t10-,11-,12+,13?/m1/s1
InChIKeyCUXXCBHMDNSLTR-FKJOKYEKSA-N
MW344.40 g/mol
LogP3.08
Rot. Bonds2

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

tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019933) has the molecular formula C17H26F2N2O3 and a molecular weight of 344.40 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019933
Molecular FormulaC17H26F2N2O3
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC Nametert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)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)NC1CCCCC1(F)F
InChIInChI=1S/C17H26F2N2O3/c1-16(2,3)24-15(23)21-11-8-10(11)9-12(21)14(22)20-13-6-4-5-7-17(13,18)19/h10-13H,4-9H2,1-3H3,(H,20,22)/t10-,11-,12+,13?/m1/s1
InChIKeyCUXXCBHMDNSLTR-FKJOKYEKSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

tert-Butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 51358357
Tert-butyl 2,2-dimethyl-3-[(6-oxopiperidine-2-carbonyl)amino]pyrrolidine-1-carboxylate
CID 132362439
(s)-[1-Cyclohexyl-2-(3,3-difluoro-pyrrolidin-1-yl)-2-oxo-ethyl]-carbamic acid tert-butyl ester
CID 57463833
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
tert-butyl N-[(2S)-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)-1-oxohexan-2-yl]carbamate
CID 69237706
tert-butyl N-[1-cyclohexyl-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 69720123
(1S,3S,5S)-3-[(2,2,2-trifluoro-acetylamino)-methyl]-2-aza-bicyclo[3.1.0]hexane-2-carboxylic acid tert-butyl ester
CID 86653638
tert-butyl (1R,3S,5R)-3-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 87252845
tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
CID 87252876
(1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-3-carboxylic acid cyclohexylmethyl-amide trifluoroacetate
CID 90019269
tert-butyl (1R,3S,5R)-3-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019360

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019933) is tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)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)NC1CCCCC1(F)F.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is CUXXCBHMDNSLTR-FKJOKYEKSA-N. The full InChI is InChI=1S/C17H26F2N2O3/c1-16(2,3)24-15(23)21-11-8-10(11)9-12(21)14(22)20-13-6-4-5-7-17(13,18)19/h10-13H,4-9H2,1-3H3,(H,20,22)/t10-,11-,12+,13?/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 3.08, 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-[(2,2-difluorocyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).