2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C16H19ClFNO4 — CID 104928573

IUPAC2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)C(C(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(22)19(12-4-5-12)13(14(20)21)9-6-10(17)8-11(18)7-9/h6-8,12-13H,4-5H2,1-3H3,(H,20,21)
InChIKeyAGVZLIMOCVSBMF-UHFFFAOYSA-N
MW343.78 g/mol
LogP4.00
Rot. Bonds4

About 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 104928573) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID104928573
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)C(C(=O)O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(22)19(12-4-5-12)13(14(20)21)9-6-10(17)8-11(18)7-9/h6-8,12-13H,4-5H2,1-3H3,(H,20,21)
InChIKeyAGVZLIMOCVSBMF-UHFFFAOYSA-N
XLogP4.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 104928573) is 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(C1CC1)C(C(=O)O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is AGVZLIMOCVSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(22)19(12-4-5-12)13(14(20)21)9-6-10(17)8-11(18)7-9/h6-8,12-13H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 343.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 104928573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).