tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate

C18H28FNO3 — CID 169112168

IUPACtert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate
SMILESC=C(C1=CC(OC)=C(F)CC1)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FNO3/c1-12(2)11-20(17(21)23-18(4,5)6)13(3)14-8-9-15(19)16(10-14)22-7/h10,12H,3,8-9,11H2,1-2,4-7H3
InChIKeyYYSLVSVAWSFGJM-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate (PubChem CID 169112168) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate
PubChem CID169112168
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Nametert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate
SMILESC=C(C1=CC(OC)=C(F)CC1)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28FNO3/c1-12(2)11-20(17(21)23-18(4,5)6)13(3)14-8-9-15(19)16(10-14)22-7/h10,12H,3,8-9,11H2,1-2,4-7H3
InChIKeyYYSLVSVAWSFGJM-UHFFFAOYSA-N
XLogP4.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;yttrium
CID 166108123
tert-butyl 5-methoxy-3,7-dihydro-2H-indol-7-ide-1-carboxylate;copper(1+)
CID 135045969
tert-butyl N-[1-[3-[2-(dimethylamino)propoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169112167
tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169113428
tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate
CID 169113842
lithium tert-butyl 5-methoxy-2-methyl-3,7-dihydro-2H-indol-7-ide-1-carboxylate
CID 10801901
lithium tert-butyl 5-methoxy-2-methyl-3,6-dihydro-2H-indol-6-ide-1-carboxylate
CID 23691492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate (CID 169112168) is tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate is C=C(C1=CC(OC)=C(F)CC1)N(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate?
The InChIKey is YYSLVSVAWSFGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-12(2)11-20(17(21)23-18(4,5)6)13(3)14-8-9-15(19)16(10-14)22-7/h10,12H,3,8-9,11H2,1-2,4-7H3.
What are the key properties of tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate has a molecular weight of 325.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethenyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 169112168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).