tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate

C19H23F5N2O3 — CID 86595042

IUPACtert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H23F5N2O3/c1-18(2,3)29-17(28)25-14-8-7-11(12-5-4-6-13(20)15(12)21)9-26(16(14)27)10-19(22,23)24/h4-6,11,14H,7-10H2,1-3H3,(H,25,28)/t11-,14-/m1/s1
InChIKeyCUWXCXBLGHGWSF-BXUZGUMPSA-N
MW422.39 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate (PubChem CID 86595042) has the molecular formula C19H23F5N2O3 and a molecular weight of 422.39 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
PubChem CID86595042
Molecular FormulaC19H23F5N2O3
Molecular Weight422.39 g/mol
Exact Mass422.16
IUPAC Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H23F5N2O3/c1-18(2,3)29-17(28)25-14-8-7-11(12-5-4-6-13(20)15(12)21)9-26(16(14)27)10-19(22,23)24/h4-6,11,14H,7-10H2,1-3H3,(H,25,28)/t11-,14-/m1/s1
InChIKeyCUWXCXBLGHGWSF-BXUZGUMPSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 66939064
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21114341
tert-butyl N-[(6S,9R)-6-(2,3-difluorophenyl)-3-methyl-5,6,7,8,9,9a-hexahydro-1H-imidazo[1,5-a]azepin-9-yl]carbamate
CID 86620145
CID 68741617
CID 68741617
1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 24821431
tert-butyl N-[(6S,9R)-3-[1-(tert-butylsulfinylamino)ethyl]-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]carbamate
CID 86620137
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11526725
(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
CID 143201239
tert-butyl N-[3-oxo-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]carbamate
CID 89488563

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate (CID 86595042) is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate?
The InChIKey is CUWXCXBLGHGWSF-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H23F5N2O3/c1-18(2,3)29-17(28)25-14-8-7-11(12-5-4-6-13(20)15(12)21)9-26(16(14)27)10-19(22,23)24/h4-6,11,14H,7-10H2,1-3H3,(H,25,28)/t11-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate has a molecular weight of 422.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate is sourced from PubChem (CID 86595042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).