tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate

C13H18ClNO3 — CID 118705233

IUPACtert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate
SMILESCNc1cc(OC)c(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-13(2,3)18-12(16)8-6-9(14)10(15-4)7-11(8)17-5/h6-7,15H,1-5H3
InChIKeySBBQHZQSXBQKML-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate

tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate (PubChem CID 118705233) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate
PubChem CID118705233
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nametert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate
SMILESCNc1cc(OC)c(C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-13(2,3)18-12(16)8-6-9(14)10(15-4)7-11(8)17-5/h6-7,15H,1-5H3
InChIKeySBBQHZQSXBQKML-UHFFFAOYSA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate?
The IUPAC name of tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate (CID 118705233) is tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate.
What is the SMILES notation for tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate?
The canonical SMILES for tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate is CNc1cc(OC)c(C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate?
The InChIKey is SBBQHZQSXBQKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,3)18-12(16)8-6-9(14)10(15-4)7-11(8)17-5/h6-7,15H,1-5H3.
What are the key properties of tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate?
tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate has a molecular weight of 271.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-methoxy-4-(methylamino)benzoate is sourced from PubChem (CID 118705233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).