2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C13H15ClFNO4 — CID 3564185

IUPAC2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-9(15)8(14)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKeyFGKFRJIBXJOTLF-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.13
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 3564185) has the molecular formula C13H15ClFNO4 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID3564185
Molecular FormulaC13H15ClFNO4
Molecular Weight303.72 g/mol
Exact Mass303.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-9(15)8(14)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
InChIKeyFGKFRJIBXJOTLF-UHFFFAOYSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-2-(3-chloro-4-fluorophenyl)acetic acid
CID 2773727
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
CID 2755953
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 11010409
N-Boc-4-chloro-D-phenylalanine
CID 7018791
2-(((Tert-butoxy)carbonyl)amino)-2-phenylacetic acid
CID 571805
(2S)-2-(((tert-butoxy)carbonyl)amino)-2-(4-fluorophenyl)acetic acid
CID 2734497
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid
CID 2734501
2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
CID 2756781
(alphaR)-alpha-((Methoxycarbonyl)amino)benzeneacetic acid
CID 10910775
2-Fluoro-DL-phenylglycine, N-BOC protected
CID 11402952
[(Tert-butoxycarbonyl)amino](4-fluorophenyl)acetic acid
CID 21901296
2-(((Tert-butoxy)carbonyl)amino)-2-(3-methylphenyl)acetic acid
CID 22309178

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 3564185) is 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is FGKFRJIBXJOTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-9(15)8(14)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 303.72 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 3564185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).