tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate

C14H21F2NO3 — CID 130390972

IUPACtert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC(F)F)C1C=CC=CC1
InChIInChI=1S/C14H21F2NO3/c1-14(2,3)20-13(18)17-11(9-19-12(15)16)10-7-5-4-6-8-10/h4-7,10-12H,8-9H2,1-3H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyGTUIRZVBHLGXBJ-RRKGBCIJSA-N
MW289.32 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate (PubChem CID 130390972) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate
PubChem CID130390972
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Nametert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COC(F)F)C1C=CC=CC1
InChIInChI=1S/C14H21F2NO3/c1-14(2,3)20-13(18)17-11(9-19-12(15)16)10-7-5-4-6-8-10/h4-7,10-12H,8-9H2,1-3H3,(H,17,18)/t10?,11-/m1/s1
InChIKeyGTUIRZVBHLGXBJ-RRKGBCIJSA-N
XLogP3.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate (CID 130390972) is tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](COC(F)F)C1C=CC=CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate?
The InChIKey is GTUIRZVBHLGXBJ-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-14(2,3)20-13(18)17-11(9-19-12(15)16)10-7-5-4-6-8-10/h4-7,10-12H,8-9H2,1-3H3,(H,17,18)/t10?,11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate has a molecular weight of 289.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-(difluoromethoxy)ethyl]carbamate is sourced from PubChem (CID 130390972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).