ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate

C16H19N3O3 — CID 23502900

IUPACethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N)c(NC)c2C#N)CCCC1=O
InChIInChI=1S/C16H19N3O3/c1-3-22-15(21)16(8-4-5-13(16)20)11-6-7-12(18)14(19-2)10(11)9-17/h6-7,19H,3-5,8,18H2,1-2H3
InChIKeyFRPYVBANMCCWCX-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.74
Rot. Bonds4

About ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 23502900) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate
PubChem CID23502900
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(N)c(NC)c2C#N)CCCC1=O
InChIInChI=1S/C16H19N3O3/c1-3-22-15(21)16(8-4-5-13(16)20)11-6-7-12(18)14(19-2)10(11)9-17/h6-7,19H,3-5,8,18H2,1-2H3
InChIKeyFRPYVBANMCCWCX-UHFFFAOYSA-N
XLogP1.74
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
ethyl 1-(2-naphthalen-1-ylquinolin-4-yl)-2-oxocyclopentane-1-carboxylate
CID 134867055
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-(4-chloro-3-fluorophenyl)-2-oxocyclohexane-1-carboxylate
CID 69305621
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate (CID 23502900) is ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(c2ccc(N)c(NC)c2C#N)CCCC1=O.
What is the InChIKey of ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is FRPYVBANMCCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-3-22-15(21)16(8-4-5-13(16)20)11-6-7-12(18)14(19-2)10(11)9-17/h6-7,19H,3-5,8,18H2,1-2H3.
What are the key properties of ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-amino-2-cyano-3-(methylamino)phenyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 23502900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).