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

C19H23F5N2O3 — CID 66939064

IUPACtert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H23F5N2O3/c1-18(2,3)26(17(28)29)14-8-7-11(12-5-4-6-13(20)15(12)21)9-25(16(14)27)10-19(22,23)24/h4-6,11,14H,7-10H2,1-3H3,(H,28,29)/t11-,14-/m1/s1
InChIKeyCXNNKUQEYFYUAO-BXUZGUMPSA-N
MW422.39 g/mol
LogP4.38
Rot. Bonds3

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

tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid (PubChem CID 66939064) has the molecular formula C19H23F5N2O3 and a molecular weight of 422.39 g/mol. Its IUPAC name is tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
PubChem CID66939064
Molecular FormulaC19H23F5N2O3
Molecular Weight422.39 g/mol
Exact Mass422.16
IUPAC Nametert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H23F5N2O3/c1-18(2,3)26(17(28)29)14-8-7-11(12-5-4-6-13(20)15(12)21)9-25(16(14)27)10-19(22,23)24/h4-6,11,14H,7-10H2,1-3H3,(H,28,29)/t11-,14-/m1/s1
InChIKeyCXNNKUQEYFYUAO-BXUZGUMPSA-N
XLogP4.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid (CID 66939064) is tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
The InChIKey is CXNNKUQEYFYUAO-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H23F5N2O3/c1-18(2,3)26(17(28)29)14-8-7-11(12-5-4-6-13(20)15(12)21)9-25(16(14)27)10-19(22,23)24/h4-6,11,14H,7-10H2,1-3H3,(H,28,29)/t11-,14-/m1/s1.
What are the key properties of tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid?
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid has a molecular weight of 422.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid is sourced from PubChem (CID 66939064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).