2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C16H17F2NO5 — CID 70257608

IUPAC2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2NO5/c1-15(2,3)24-14(23)19-16(13(21)22)7-9(16)12(20)8-4-5-10(17)11(18)6-8/h4-6,9H,7H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyZUZAWQGRJIPGIT-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.52
Rot. Bonds4

About 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 70257608) has the molecular formula C16H17F2NO5 and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID70257608
Molecular FormulaC16H17F2NO5
Molecular Weight341.31 g/mol
Exact Mass341.11
IUPAC Name2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F2NO5/c1-15(2,3)24-14(23)19-16(13(21)22)7-9(16)12(20)8-4-5-10(17)11(18)6-8/h4-6,9H,7H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyZUZAWQGRJIPGIT-UHFFFAOYSA-N
XLogP2.52
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 70257608) is 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is ZUZAWQGRJIPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO5/c1-15(2,3)24-14(23)19-16(13(21)22)7-9(16)12(20)8-4-5-10(17)11(18)6-8/h4-6,9H,7H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorobenzoyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70257608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).