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

C16H19ClFNO4 — CID 104930279

IUPAC2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)C(C(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(22)19(9-7-8-9)13(14(20)21)10-5-4-6-11(17)12(10)18/h4-6,9,13H,7-8H2,1-3H3,(H,20,21)
InChIKeyMXVVKFFYEQQUTQ-UHFFFAOYSA-N
MW343.78 g/mol
LogP4.00
Rot. Bonds4

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

2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 104930279) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID104930279
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(C1CC1)C(C(=O)O)c1cccc(Cl)c1F
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(22)19(9-7-8-9)13(14(20)21)10-5-4-6-11(17)12(10)18/h4-6,9,13H,7-8H2,1-3H3,(H,20,21)
InChIKeyMXVVKFFYEQQUTQ-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 104930279) is 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(C1CC1)C(C(=O)O)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is MXVVKFFYEQQUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(22)19(9-7-8-9)13(14(20)21)10-5-4-6-11(17)12(10)18/h4-6,9,13H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-chloro-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-(3-chloro-2-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-2-fluorophenyl)-2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 104930279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).