tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate

C16H27F2N3O3 — CID 136556927

IUPACtert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate
SMILESCC(CNC(=O)C1(NC(=O)OC(C)(C)C)CC1(F)F)N(C)C1CC1
InChIInChI=1S/C16H27F2N3O3/c1-10(21(5)11-6-7-11)8-19-12(22)15(9-16(15,17)18)20-13(23)24-14(2,3)4/h10-11H,6-9H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyBWUMAARKHUWOPD-UHFFFAOYSA-N
MW347.41 g/mol
LogP1.89
Rot. Bonds6

About tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate

tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate (PubChem CID 136556927) has the molecular formula C16H27F2N3O3 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate
PubChem CID136556927
Molecular FormulaC16H27F2N3O3
Molecular Weight347.41 g/mol
Exact Mass347.20
IUPAC Nametert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate
SMILESCC(CNC(=O)C1(NC(=O)OC(C)(C)C)CC1(F)F)N(C)C1CC1
InChIInChI=1S/C16H27F2N3O3/c1-10(21(5)11-6-7-11)8-19-12(22)15(9-16(15,17)18)20-13(23)24-14(2,3)4/h10-11H,6-9H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyBWUMAARKHUWOPD-UHFFFAOYSA-N
XLogP1.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-[2-[cyclopropyl(methyl)amino]propyl]urea
CID 103752966
1-amino-N-[2-[cyclopropyl(methyl)amino]propyl]cyclohexane-1-carboxamide
CID 103814425
tert-butyl N-[3-amino-2-[cyclopropyl(methyl)amino]propyl]carbamate
CID 102729530
tert-butyl 3-[[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465389
tert-butyl N-[3-amino-2-[(4-ethylcyclohexyl)-methylamino]propyl]carbamate
CID 102729795
tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate
CID 154778813
2,2,3,3-tetrafluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 167732083
1-[2-[cyclopropyl(methyl)amino]propyl]-3-(2-hydroxypentyl)urea
CID 111338463
tert-butyl N-[(2S)-2-[(2-bromoacetyl)-cyclopentylamino]propyl]carbamate
CID 129379814
tert-butyl N-[2-[(1-hydroxycyclohexyl)-methylamino]propyl]carbamate
CID 141142684
tert-butyl N-[3-amino-2-[cyclobutyl(methyl)amino]propyl]carbamate
CID 102730486
tert-butyl N-[2-[(4,4-difluorocyclohexyl)-methylamino]ethyl]carbamate
CID 139389518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate (CID 136556927) is tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate is CC(CNC(=O)C1(NC(=O)OC(C)(C)C)CC1(F)F)N(C)C1CC1.
What is the InChIKey of tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate?
The InChIKey is BWUMAARKHUWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O3/c1-10(21(5)11-6-7-11)8-19-12(22)15(9-16(15,17)18)20-13(23)24-14(2,3)4/h10-11H,6-9H2,1-5H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate?
tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate is sourced from PubChem (CID 136556927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).