ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate

C17H18N2O3 — CID 100789221

IUPACethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3(C#N)CC3)cc2)CC1
InChIInChI=1S/C17H18N2O3/c1-2-22-15(21)17(9-10-17)12-3-5-13(6-4-12)19-14(20)16(11-18)7-8-16/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyIJCTUHZETYCFIV-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100789221) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate
PubChem CID100789221
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3(C#N)CC3)cc2)CC1
InChIInChI=1S/C17H18N2O3/c1-2-22-15(21)17(9-10-17)12-3-5-13(6-4-12)19-14(20)16(11-18)7-8-16/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyIJCTUHZETYCFIV-UHFFFAOYSA-N
XLogP2.52
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 105456293
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
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CID 112557944
N-[4-(carbamoylamino)phenyl]-1-cyanocyclopentane-1-carboxamide
CID 31812989
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
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ethyl 4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 8885490
1-cyano-N-(3,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 80599311
ethyl 3-[(1-cyanocyclohexanecarbonyl)amino]benzoate
CID 60584377
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
CID 177063779
1-cyano-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 80599319
1-cyano-N-(4-iodophenyl)cyclobutane-1-carboxamide
CID 78995000

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate (CID 100789221) is ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)C3(C#N)CC3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is IJCTUHZETYCFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-22-15(21)17(9-10-17)12-3-5-13(6-4-12)19-14(20)16(11-18)7-8-16/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100789221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).