tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate

C16H23ClN2O3 — CID 146193874

IUPACtert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1cc(N)ccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-7-4-8-21-10-14(19)12-9-11(18)5-6-13(12)17/h5-6,9,14H,4,7-8,10,18H2,1-3H3
InChIKeyCJVOWGSXXUOILA-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.62
Rot. Bonds1

About tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate

tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 146193874) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID146193874
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1cc(N)ccc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-7-4-8-21-10-14(19)12-9-11(18)5-6-13(12)17/h5-6,9,14H,4,7-8,10,18H2,1-3H3
InChIKeyCJVOWGSXXUOILA-UHFFFAOYSA-N
XLogP3.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250
tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
CID 146193694
tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
CID 155776794
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid
CID 146193622
tert-butyl 3-(6-chloroisoquinolin-8-yl)morpholine-4-carboxylate
CID 164912666
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate (CID 146193874) is tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCOCC1c1cc(N)ccc1Cl.
What is the InChIKey of tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is CJVOWGSXXUOILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-7-4-8-21-10-14(19)12-9-11(18)5-6-13(12)17/h5-6,9,14H,4,7-8,10,18H2,1-3H3.
What are the key properties of tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 146193874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).