tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate

C14H17F2NO2 — CID 76555314

IUPACtert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-14(2,3)19-13(18)17-12-7-9(12)8-4-5-10(15)11(16)6-8/h4-6,9,12H,7H2,1-3H3,(H,17,18)
InChIKeyXNMIHRQEPIAJLO-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate

tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate (PubChem CID 76555314) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
PubChem CID76555314
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Nametert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO2/c1-14(2,3)19-13(18)17-12-7-9(12)8-4-5-10(15)11(16)6-8/h4-6,9,12H,7H2,1-3H3,(H,17,18)
InChIKeyXNMIHRQEPIAJLO-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304016
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
CID 134350510
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate (CID 76555314) is tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate?
The InChIKey is XNMIHRQEPIAJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-14(2,3)19-13(18)17-12-7-9(12)8-4-5-10(15)11(16)6-8/h4-6,9,12H,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate?
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate has a molecular weight of 269.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 76555314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).