tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate

C17H24ClFN2O3 — CID 66975002

IUPACtert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN)C1
InChIInChI=1S/C17H24ClFN2O3/c1-17(2,3)24-16(22)21-6-7-23-15(12(9-20)10-21)11-4-5-13(18)14(19)8-11/h4-5,8,12,15H,6-7,9-10,20H2,1-3H3/t12-,15+/m1/s1
InChIKeyWGILRTPETMHTQM-DOMZBBRYSA-N
MW358.84 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975002) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975002
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Nametert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN)C1
InChIInChI=1S/C17H24ClFN2O3/c1-17(2,3)24-16(22)21-6-7-23-15(12(9-20)10-21)11-4-5-13(18)14(19)8-11/h4-5,8,12,15H,6-7,9-10,20H2,1-3H3/t12-,15+/m1/s1
InChIKeyWGILRTPETMHTQM-DOMZBBRYSA-N
XLogP3.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (CID 66975002) is tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN)C1.
What is the InChIKey of tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is WGILRTPETMHTQM-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-17(2,3)24-16(22)21-6-7-23-15(12(9-20)10-21)11-4-5-13(18)14(19)8-11/h4-5,8,12,15H,6-7,9-10,20H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 358.84 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).