1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid

C23H22FNO6 — CID 70256110

IUPAC1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)C1(C(=O)O)CC1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H22FNO6/c1-22(2,3)31-21(30)25(19(27)14-8-5-4-6-9-14)23(20(28)29)13-17(23)18(26)15-10-7-11-16(24)12-15/h4-12,17H,13H2,1-3H3,(H,28,29)
InChIKeyUQIRFJOWBLRRJC-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.93
Rot. Bonds5

About 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid

1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 70256110) has the molecular formula C23H22FNO6 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
PubChem CID70256110
Molecular FormulaC23H22FNO6
Molecular Weight427.43 g/mol
Exact Mass427.14
IUPAC Name1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccccc1)C1(C(=O)O)CC1C(=O)c1cccc(F)c1
InChIInChI=1S/C23H22FNO6/c1-22(2,3)31-21(30)25(19(27)14-8-5-4-6-9-14)23(20(28)29)13-17(23)18(26)15-10-7-11-16(24)12-15/h4-12,17H,13H2,1-3H3,(H,28,29)
InChIKeyUQIRFJOWBLRRJC-UHFFFAOYSA-N
XLogP3.93
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid (CID 70256110) is 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)c1ccccc1)C1(C(=O)O)CC1C(=O)c1cccc(F)c1.
What is the InChIKey of 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is UQIRFJOWBLRRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO6/c1-22(2,3)31-21(30)25(19(27)14-8-5-4-6-9-14)23(20(28)29)13-17(23)18(26)15-10-7-11-16(24)12-15/h4-12,17H,13H2,1-3H3,(H,28,29).
What are the key properties of 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid?
1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 427.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70256110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).