tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate

C17H26N2O3 — CID 67123288

IUPACtert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CN)C(c2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-10-21-15(11-18)14(12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14?,15-/m1/s1
InChIKeyABMLLFAOJBYJBJ-YSSOQSIOSA-N
MW306.41 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate

tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate (PubChem CID 67123288) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
PubChem CID67123288
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](CN)C(c2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-10-21-15(11-18)14(12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14?,15-/m1/s1
InChIKeyABMLLFAOJBYJBJ-YSSOQSIOSA-N
XLogP2.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 2-[[[(1S)-2-phenylcyclopropyl]amino]methyl]morpholine-4-carboxylate
CID 70810940
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl (6R,7S)-6-(3,4-dichlorophenyl)-7-(iodomethyl)-1,4-oxazepane-4-carboxylate
CID 66976721
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 6-(3,4-dichlorophenyl)-7-(3-ethoxy-3-oxopropyl)-1,4-oxazepane-4-carboxylate
CID 66976282
tert-butyl (6R,7S)-7-(acetylsulfanylmethyl)-6-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylate
CID 86663876
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl 6-(3,4-dichlorophenyl)-7-[(2-ethoxy-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
CID 66975633

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate (CID 67123288) is tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](CN)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate?
The InChIKey is ABMLLFAOJBYJBJ-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-10-21-15(11-18)14(12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14?,15-/m1/s1.
What are the key properties of tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate?
tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 67123288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).