methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate

C24H24BrNO6 — CID 54087307

IUPACmethyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)CC1C(=O)c1cccc(Br)c1
InChIInChI=1S/C24H24BrNO6/c1-23(2,3)32-22(30)26(20(28)15-9-6-5-7-10-15)24(21(29)31-4)14-18(24)19(27)16-11-8-12-17(25)13-16/h5-13,18H,14H2,1-4H3
InChIKeyMRJTWZSOBIOFPV-UHFFFAOYSA-N
MW502.36 g/mol
LogP4.64
Rot. Bonds5

About methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate

methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate (PubChem CID 54087307) has the molecular formula C24H24BrNO6 and a molecular weight of 502.36 g/mol. Its IUPAC name is methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate
PubChem CID54087307
Molecular FormulaC24H24BrNO6
Molecular Weight502.36 g/mol
Exact Mass501.08
IUPAC Namemethyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)CC1C(=O)c1cccc(Br)c1
InChIInChI=1S/C24H24BrNO6/c1-23(2,3)32-22(30)26(20(28)15-9-6-5-7-10-15)24(21(29)31-4)14-18(24)19(27)16-11-8-12-17(25)13-16/h5-13,18H,14H2,1-4H3
InChIKeyMRJTWZSOBIOFPV-UHFFFAOYSA-N
XLogP4.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate 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 methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate (CID 54087307) is methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate is COC(=O)C1(N(C(=O)OC(C)(C)C)C(=O)c2ccccc2)CC1C(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate?
The InChIKey is MRJTWZSOBIOFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO6/c1-23(2,3)32-22(30)26(20(28)15-9-6-5-7-10-15)24(21(29)31-4)14-18(24)19(27)16-11-8-12-17(25)13-16/h5-13,18H,14H2,1-4H3.
What are the key properties of methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate?
methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate has a molecular weight of 502.36 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(3-bromobenzoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54087307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).