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

C22H30F2N2O5 — CID 71651077

IUPACtert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O
InChIInChI=1S/C22H30F2N2O5/c1-21(2,3)30-19(28)26(20(29)31-22(4,5)6)16-11-10-13(12-25-18(16)27)14-8-7-9-15(23)17(14)24/h7-9,13,16H,10-12H2,1-6H3,(H,25,27)/t13-,16-/m1/s1
InChIKeyRVFHHIGQYMIWFH-CZUORRHYSA-N
MW440.49 g/mol
LogP4.50
Rot. Bonds2

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

tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 71651077) has the molecular formula C22H30F2N2O5 and a molecular weight of 440.49 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID71651077
Molecular FormulaC22H30F2N2O5
Molecular Weight440.49 g/mol
Exact Mass440.21
IUPAC Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=O
InChIInChI=1S/C22H30F2N2O5/c1-21(2,3)30-19(28)26(20(29)31-22(4,5)6)16-11-10-13(12-25-18(16)27)14-8-7-9-15(23)17(14)24/h7-9,13,16H,10-12H2,1-6H3,(H,25,27)/t13-,16-/m1/s1
InChIKeyRVFHHIGQYMIWFH-CZUORRHYSA-N
XLogP4.50
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 71651077) is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RVFHHIGQYMIWFH-CZUORRHYSA-N. The full InChI is InChI=1S/C22H30F2N2O5/c1-21(2,3)30-19(28)26(20(29)31-22(4,5)6)16-11-10-13(12-25-18(16)27)14-8-7-9-15(23)17(14)24/h7-9,13,16H,10-12H2,1-6H3,(H,25,27)/t13-,16-/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 440.49 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 71651077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).