tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate

C18H27F2NO4 — CID 142307522

IUPACtert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)COC1=C(F)CCC=C1F
InChIInChI=1S/C18H27F2NO4/c1-18(2,3)25-17(23)21-11-6-4-5-8-13(22)12-24-16-14(19)9-7-10-15(16)20/h9H,4-8,10-12H2,1-3H3,(H,21,23)
InChIKeyTUSWDNCBZBRHAE-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate

tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate (PubChem CID 142307522) has the molecular formula C18H27F2NO4 and a molecular weight of 359.41 g/mol. Its IUPAC name is tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate
PubChem CID142307522
Molecular FormulaC18H27F2NO4
Molecular Weight359.41 g/mol
Exact Mass359.19
IUPAC Nametert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)COC1=C(F)CCC=C1F
InChIInChI=1S/C18H27F2NO4/c1-18(2,3)25-17(23)21-11-6-4-5-8-13(22)12-24-16-14(19)9-7-10-15(16)20/h9H,4-8,10-12H2,1-3H3,(H,21,23)
InChIKeyTUSWDNCBZBRHAE-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.49
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

3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 142307622
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-[7-(5-fluoro-6-oxopyrimidin-1-yl)-6-oxoheptyl]carbamate
CID 134356569
tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
tert-butyl N-[4-(3-hydroxy-2-methylsulfanylphenoxy)butyl]carbamate
CID 68839720
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate (CID 142307522) is tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)COC1=C(F)CCC=C1F.
What is the InChIKey of tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate?
The InChIKey is TUSWDNCBZBRHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2NO4/c1-18(2,3)25-17(23)21-11-6-4-5-8-13(22)12-24-16-14(19)9-7-10-15(16)20/h9H,4-8,10-12H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate?
tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate has a molecular weight of 359.41 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2,6-difluorocyclohexa-1,5-dien-1-yl)oxy-6-oxoheptyl]carbamate is sourced from PubChem (CID 142307522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).