tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate

C16H18ClF2NO3 — CID 142509618

IUPACtert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)[C@@]2(CO2)c2cc(Cl)ccc21
InChIInChI=1S/C16H18ClF2NO3/c1-14(2,3)23-13(21)20-7-6-16(18,19)15(9-22-15)11-8-10(17)4-5-12(11)20/h4-5,8H,6-7,9H2,1-3H3/t15-/m1/s1
InChIKeySANHRCWKGYHDBS-OAHLLOKOSA-N
MW345.77 g/mol
LogP4.35
Rot. Bonds

About tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate

tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate (PubChem CID 142509618) has the molecular formula C16H18ClF2NO3 and a molecular weight of 345.77 g/mol. Its IUPAC name is tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate
PubChem CID142509618
Molecular FormulaC16H18ClF2NO3
Molecular Weight345.77 g/mol
Exact Mass345.09
IUPAC Nametert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)[C@@]2(CO2)c2cc(Cl)ccc21
InChIInChI=1S/C16H18ClF2NO3/c1-14(2,3)23-13(21)20-7-6-16(18,19)15(9-22-15)11-8-10(17)4-5-12(11)20/h4-5,8H,6-7,9H2,1-3H3/t15-/m1/s1
InChIKeySANHRCWKGYHDBS-OAHLLOKOSA-N
XLogP4.35
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate?
The IUPAC name of tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate (CID 142509618) is tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)[C@@]2(CO2)c2cc(Cl)ccc21.
What is the InChIKey of tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate?
The InChIKey is SANHRCWKGYHDBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18ClF2NO3/c1-14(2,3)23-13(21)20-7-6-16(18,19)15(9-22-15)11-8-10(17)4-5-12(11)20/h4-5,8H,6-7,9H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate?
tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate has a molecular weight of 345.77 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-7-chloro-4,4-difluorospiro[2,3-dihydro-1-benzazepine-5,2'-oxirane]-1-carboxylate is sourced from PubChem (CID 142509618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).