2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C15H17F2NO4 — CID 163698686

IUPAC2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO4/c1-14(2,3)22-13(21)18-15(12(19)20)7-11(15)8-4-9(16)6-10(17)5-8/h4-6,11H,7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyJZCAWZZVPYGTQR-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.80
Rot. Bonds3

About 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 163698686) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID163698686
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Name2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2NO4/c1-14(2,3)22-13(21)18-15(12(19)20)7-11(15)8-4-9(16)6-10(17)5-8/h4-6,11H,7H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyJZCAWZZVPYGTQR-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 163698686) is 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC1c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is JZCAWZZVPYGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-14(2,3)22-13(21)18-15(12(19)20)7-11(15)8-4-9(16)6-10(17)5-8/h4-6,11H,7H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163698686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).