tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate

C17H22F2N2O3 — CID 23657400

IUPACtert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)21-13-8-7-10(9-20-15(13)22)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9H2,1-3H3,(H,20,22)(H,21,23)/t10-,13-/m1/s1
InChIKeyWCOPAMRQAVLNBD-ZWNOBZJWSA-N
MW340.37 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 23657400) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate
PubChem CID23657400
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)21-13-8-7-10(9-20-15(13)22)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9H2,1-3H3,(H,20,22)(H,21,23)/t10-,13-/m1/s1
InChIKeyWCOPAMRQAVLNBD-ZWNOBZJWSA-N
XLogP2.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-tert-butyl-3-methyl-1,4-diazepan-2-one
CID 10318743
(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
CID 11210511
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
CID 11270889
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,7-dimethyl-1,4-diazepan-2-one
CID 11417008
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 11475797
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
5-Methyl diazepanone 13b
CID 21045424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate (CID 23657400) is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is WCOPAMRQAVLNBD-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)21-13-8-7-10(9-20-15(13)22)11-5-4-6-12(18)14(11)19/h4-6,10,13H,7-9H2,1-3H3,(H,20,22)(H,21,23)/t10-,13-/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 340.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 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-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 23657400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).