tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H27F2N3O4 — CID 123287300

IUPACtert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)C(N=O)c3cccc(F)c3F)[C@@H]2C1
InChIInChI=1S/C21H27F2N3O4/c1-20(2,3)30-19(28)26-9-12-13(10-26)15(12)18(27)24-21(4,5)17(25-29)11-7-6-8-14(22)16(11)23/h6-8,12-13,15,17H,9-10H2,1-5H3,(H,24,27)/t12-,13+,15?,17?
InChIKeyPLDUZKUSIOHTLP-IHXNAJNRSA-N
MW423.46 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123287300) has the molecular formula C21H27F2N3O4 and a molecular weight of 423.46 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123287300
Molecular FormulaC21H27F2N3O4
Molecular Weight423.46 g/mol
Exact Mass423.20
IUPAC Nametert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)C(N=O)c3cccc(F)c3F)[C@@H]2C1
InChIInChI=1S/C21H27F2N3O4/c1-20(2,3)30-19(28)26-9-12-13(10-26)15(12)18(27)24-21(4,5)17(25-29)11-7-6-8-14(22)16(11)23/h6-8,12-13,15,17H,9-10H2,1-5H3,(H,24,27)/t12-,13+,15?,17?
InChIKeyPLDUZKUSIOHTLP-IHXNAJNRSA-N
XLogP3.78
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123406803
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
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tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl (1S,5R)-6-[[1-(3-chloro-2-fluorophenyl)-1-imino-2-methylpropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 144745313
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383
tert-butyl 6-[2-(7-chloro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123607747
tert-butyl 6-[2-(2,7-dimethylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287825

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123287300) is tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)C(N=O)c3cccc(F)c3F)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PLDUZKUSIOHTLP-IHXNAJNRSA-N. The full InChI is InChI=1S/C21H27F2N3O4/c1-20(2,3)30-19(28)26-9-12-13(10-26)15(12)18(27)24-21(4,5)17(25-29)11-7-6-8-14(22)16(11)23/h6-8,12-13,15,17H,9-10H2,1-5H3,(H,24,27)/t12-,13+,15?,17?.
What are the key properties of tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[[1-(2,3-difluorophenyl)-2-methyl-1-nitrosopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123287300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).