methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate

C15H18INO3 — CID 115617185

IUPACmethyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C15H18INO3/c1-20-15(19)11-4-8-13(9-5-11)17-14(18)10-2-6-12(16)7-3-10/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyRZCWRSUBGVUSGT-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.75
Rot. Bonds3

About methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate

methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 115617185) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID115617185
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Namemethyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C15H18INO3/c1-20-15(19)11-4-8-13(9-5-11)17-14(18)10-2-6-12(16)7-3-10/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyRZCWRSUBGVUSGT-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate (CID 115617185) is methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is RZCWRSUBGVUSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO3/c1-20-15(19)11-4-8-13(9-5-11)17-14(18)10-2-6-12(16)7-3-10/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 387.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 115617185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).