tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate

C14H20FNO2 — CID 123551943

IUPACtert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
SMILESCN(CC1=CC=CCC(F)=C1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20FNO2/c1-14(2,3)18-13(17)16(4)10-11-7-5-6-8-12(15)9-11/h5-7,9H,8,10H2,1-4H3
InChIKeyBUSZZOYOFKEVBF-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate

tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate (PubChem CID 123551943) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
PubChem CID123551943
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Nametert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate
SMILESCN(CC1=CC=CCC(F)=C1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H20FNO2/c1-14(2,3)18-13(17)16(4)10-11-7-5-6-8-12(15)9-11/h5-7,9H,8,10H2,1-4H3
InChIKeyBUSZZOYOFKEVBF-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-Butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 12969195
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
1,1-Dimethylethyl 2,3,6,7-tetrahydro-4-methyl-1H-azepine-1-carboxylate
CID 90295943
1-Boc-4-fluoro-1,2,3,6-tetrahydropyridine
CID 21192577
tert-butyl 3-Fluoro-5,6-dihydropyridine-1(2H)-carboxylate
CID 127007463
tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129171788
tert-butyl N-[(E)-5-fluoro-2-methylhex-2-enyl]-N-methylcarbamate
CID 162378290
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl (3R)-3-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172254893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate (CID 123551943) is tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate is CN(CC1=CC=CCC(F)=C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate?
The InChIKey is BUSZZOYOFKEVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-14(2,3)18-13(17)16(4)10-11-7-5-6-8-12(15)9-11/h5-7,9H,8,10H2,1-4H3.
What are the key properties of tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate has a molecular weight of 253.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 123551943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).