tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate

C15H26F2N2O4 — CID 154778813

IUPACtert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate
SMILESCOCCCCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C15H26F2N2O4/c1-13(2,3)23-12(21)18-14(10-15(14,16)17)11(20)19(4)8-6-7-9-22-5/h6-10H2,1-5H3,(H,18,21)
InChIKeyBQDSSZMJEOZOTQ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.17
Rot. Bonds7

About tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate

tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate (PubChem CID 154778813) has the molecular formula C15H26F2N2O4 and a molecular weight of 336.38 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate
PubChem CID154778813
Molecular FormulaC15H26F2N2O4
Molecular Weight336.38 g/mol
Exact Mass336.19
IUPAC Nametert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate
SMILESCOCCCCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C15H26F2N2O4/c1-13(2,3)23-12(21)18-14(10-15(14,16)17)11(20)19(4)8-6-7-9-22-5/h6-10H2,1-5H3,(H,18,21)
InChIKeyBQDSSZMJEOZOTQ-UHFFFAOYSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 167732083
tert-butyl N-[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]carbamate
CID 15421754
tert-butyl N-[1-[2-[cyclopropyl(methyl)amino]propylcarbamoyl]-2,2-difluorocyclopropyl]carbamate
CID 136556927
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383
tert-butyl N-[3,3-difluoro-1-(methylaminomethyl)cyclobutyl]carbamate
CID 151052827
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
tert-butyl N-(1-cyano-2,2-difluorocyclopropyl)carbamate
CID 45158925
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-(2,2-difluoro-3-methyl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 167720360
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.4]heptane-2-carboxylate
CID 129452599
1-[3-methoxypropyl(methyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62985662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate (CID 154778813) is tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate is COCCCCN(C)C(=O)C1(NC(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate?
The InChIKey is BQDSSZMJEOZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O4/c1-13(2,3)23-12(21)18-14(10-15(14,16)17)11(20)19(4)8-6-7-9-22-5/h6-10H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate?
tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate has a molecular weight of 336.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-1-[4-methoxybutyl(methyl)carbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 154778813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).