tert-butyl 2-[(4-chlorophenyl)methylamino]acetate

C13H18ClNO2 — CID 60678321

IUPACtert-butyl 2-[(4-chlorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeyHTWNTUFZFJYFLL-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl 2-[(4-chlorophenyl)methylamino]acetate

tert-butyl 2-[(4-chlorophenyl)methylamino]acetate (PubChem CID 60678321) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methylamino]acetate
PubChem CID60678321
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeyHTWNTUFZFJYFLL-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methylamino]acetate (CID 60678321) is tert-butyl 2-[(4-chlorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methylamino]acetate?
The InChIKey is HTWNTUFZFJYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,3)17-12(16)9-15-8-10-4-6-11(14)7-5-10/h4-7,15H,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methylamino]acetate?
tert-butyl 2-[(4-chlorophenyl)methylamino]acetate has a molecular weight of 255.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methylamino]acetate is sourced from PubChem (CID 60678321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).