tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate

C18H25F2NO3 — CID 122461943

IUPACtert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
SMILESCCCOc1cc(F)c(F)cc1C1CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2NO3/c1-5-6-23-16-9-15(20)14(19)8-13(16)12-7-11(12)10-21-17(22)24-18(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyBXZONBAJJBRTAB-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate

tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate (PubChem CID 122461943) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
PubChem CID122461943
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Nametert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
SMILESCCCOc1cc(F)c(F)cc1C1CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2NO3/c1-5-6-23-16-9-15(20)14(19)8-13(16)12-7-11(12)10-21-17(22)24-18(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22)
InChIKeyBXZONBAJJBRTAB-UHFFFAOYSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]-2,2,2-trifluoroacetamide;tert-butyl N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;1-iodobutane
CID 158741846
tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
CID 89455114
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 159398550
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[2-(2-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69412013
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
CID 162224320
tert-butyl N-[[2-(5-fluoro-2-methylindazol-4-yl)cyclopropyl]methyl]carbamate
CID 59334622
tert-butyl N-[[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]methyl]carbamate
CID 153296016
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate (CID 122461943) is tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate is CCCOc1cc(F)c(F)cc1C1CC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate?
The InChIKey is BXZONBAJJBRTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-5-6-23-16-9-15(20)14(19)8-13(16)12-7-11(12)10-21-17(22)24-18(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate has a molecular weight of 341.40 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 122461943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).