methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate

C20H26ClNO3 — CID 66680099

IUPACmethyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)C1CCCC2(CCCCC2)C1
InChIInChI=1S/C20H26ClNO3/c1-25-19(24)16-12-15(21)7-8-17(16)22-18(23)14-6-5-11-20(13-14)9-3-2-4-10-20/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,22,23)
InChIKeyMYHVFZBMLLXTHV-UHFFFAOYSA-N
MW363.89 g/mol
LogP5.21
Rot. Bonds3

About methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate

methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate (PubChem CID 66680099) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate
PubChem CID66680099
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Namemethyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)C1CCCC2(CCCCC2)C1
InChIInChI=1S/C20H26ClNO3/c1-25-19(24)16-12-15(21)7-8-17(16)22-18(23)14-6-5-11-20(13-14)9-3-2-4-10-20/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,22,23)
InChIKeyMYHVFZBMLLXTHV-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(4-chloro-2-iodophenyl)cyclooctanecarboxamide
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(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
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methyl 5-chloro-2-[[1-[3-(furan-3-yl)benzoyl]piperidine-3-carbonyl]amino]benzoate
CID 66680441
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
ethane;methyl 5-methyl-2-[(4-methylcyclohexanecarbonyl)amino]benzoate
CID 143625975
methyl 5-chloro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79907432
methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
CID 64767203
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55776981
N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
1-N,3-N-bis(4-chloro-2-fluorophenyl)cyclohexane-1,3-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate (CID 66680099) is methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)C1CCCC2(CCCCC2)C1.
What is the InChIKey of methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate?
The InChIKey is MYHVFZBMLLXTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-25-19(24)16-12-15(21)7-8-17(16)22-18(23)14-6-5-11-20(13-14)9-3-2-4-10-20/h7-8,12,14H,2-6,9-11,13H2,1H3,(H,22,23).
What are the key properties of methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate?
methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate has a molecular weight of 363.89 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(spiro[5.5]undecane-4-carbonylamino)benzoate is sourced from PubChem (CID 66680099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).