methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate

C16H20INO3 — CID 30806055

IUPACmethyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2I)CCCCCC1
InChIInChI=1S/C16H20INO3/c1-21-15(20)16(10-6-2-3-7-11-16)18-14(19)12-8-4-5-9-13(12)17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyXMGLFBQXBSBVIY-UHFFFAOYSA-N
MW401.24 g/mol
LogP3.29
Rot. Bonds3

About methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate

methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate (PubChem CID 30806055) has the molecular formula C16H20INO3 and a molecular weight of 401.24 g/mol. Its IUPAC name is methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
PubChem CID30806055
Molecular FormulaC16H20INO3
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC Namemethyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2I)CCCCCC1
InChIInChI=1S/C16H20INO3/c1-21-15(20)16(10-6-2-3-7-11-16)18-14(19)12-8-4-5-9-13(12)17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,19)
InChIKeyXMGLFBQXBSBVIY-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702
methyl 1-[[2-(trifluoromethylsulfanyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 39118078
methyl 1-[[2-[2-(methylcarbamoyl)phenyl]-2-oxoacetyl]amino]cyclohexane-1-carboxylate
CID 3483088
methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 120619655
methyl 1-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 46603286
4-[(2-iodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291425
methyl 1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylate;1-(pyridine-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 162200373
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
methyl 1-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]cyclopentane-1-carboxylate
CID 55561141
3-methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CID 10385185
2-iodo-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 103993329
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate (CID 30806055) is methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccc2I)CCCCCC1.
What is the InChIKey of methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate?
The InChIKey is XMGLFBQXBSBVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO3/c1-21-15(20)16(10-6-2-3-7-11-16)18-14(19)12-8-4-5-9-13(12)17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,18,19).
What are the key properties of methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate?
methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate has a molecular weight of 401.24 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-iodobenzoyl)amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 30806055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).