tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C13H17ClN2O3 — CID 59261180

IUPACtert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(Cl)cc(N)cc21
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(17)16-4-5-18-11-9(14)6-8(15)7-10(11)16/h6-7H,4-5,15H2,1-3H3
InChIKeyWTQWRKRGEGEUOU-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.06
Rot. Bonds

About tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 59261180) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID59261180
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Nametert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2c(Cl)cc(N)cc21
InChIInChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(17)16-4-5-18-11-9(14)6-8(15)7-10(11)16/h6-7H,4-5,15H2,1-3H3
InChIKeyWTQWRKRGEGEUOU-UHFFFAOYSA-N
XLogP3.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 59261180) is tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2c(Cl)cc(N)cc21.
What is the InChIKey of tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is WTQWRKRGEGEUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(17)16-4-5-18-11-9(14)6-8(15)7-10(11)16/h6-7H,4-5,15H2,1-3H3.
What are the key properties of tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 284.74 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 59261180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).