tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate

C13H17ClFNO2 — CID 114487636

IUPACtert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO2/c1-13(2,3)18-11(17)8-16-7-9-5-4-6-10(14)12(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyQIVKQHPSUIAUNU-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate

tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate (PubChem CID 114487636) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate
PubChem CID114487636
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Nametert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFNO2/c1-13(2,3)18-11(17)8-16-7-9-5-4-6-10(14)12(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyQIVKQHPSUIAUNU-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-{[(4-chlorophenyl)methyl]amino}acetate
CID 60678321
Ethyl 2-{[(4-fluorophenyl)methyl]amino}acetate hydrochloride
CID 24196032
Tert-butyl 2-[(4-chlorophenyl)methyl-(cyclopentylmethyl)amino]acetate
CID 70692729
Tert-butyl 2-[(2-fluorophenyl)methylamino]acetate
CID 60679908
N-((4-Chlorophenyl)methyl)glycine ethyl ester
CID 5212684
(3-Chloro-benzylamino)-acetic acid
CID 427172
Ethyl 2-{[(4-fluorophenyl)methyl]amino}acetate
CID 427174
Ethyl 2-[(2-fluorophenyl)methylamino]acetate
CID 13236075
Methyl [(2-chlorobenzyl)amino]acetate
CID 15280940
Methyl 2-{[(3-fluorophenyl)methyl]amino}acetate
CID 28431440
Methyl 2-(((4-chlorophenyl)methyl)amino)-2-methylpropanoate
CID 43725880
Methyl 2-(((2-chlorophenyl)methyl)amino)acetate hydrochloride
CID 45791584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate (CID 114487636) is tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate?
The InChIKey is QIVKQHPSUIAUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-13(2,3)18-11(17)8-16-7-9-5-4-6-10(14)12(9)15/h4-6,16H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate?
tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate has a molecular weight of 273.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate is sourced from PubChem (CID 114487636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).