ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate

C14H16N4O3 — CID 51522068

IUPACethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)[C@@H](C)C(=O)Nc1ccccn1
InChIInChI=1S/C14H16N4O3/c1-3-21-14(20)10(8-15)12(16)9(2)13(19)18-11-6-4-5-7-17-11/h4-7,9H,3,16H2,1-2H3,(H,17,18,19)/b12-10-/t9-/m1/s1
InChIKeyIJIOANLTSIGSRQ-IHHQEMEHSA-N
MW288.31 g/mol
LogP0.96
Rot. Bonds5

About ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate

ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate (PubChem CID 51522068) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate
PubChem CID51522068
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)[C@@H](C)C(=O)Nc1ccccn1
InChIInChI=1S/C14H16N4O3/c1-3-21-14(20)10(8-15)12(16)9(2)13(19)18-11-6-4-5-7-17-11/h4-7,9H,3,16H2,1-2H3,(H,17,18,19)/b12-10-/t9-/m1/s1
InChIKeyIJIOANLTSIGSRQ-IHHQEMEHSA-N
XLogP0.96
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2-amino-3-methyl-N-pyridin-2-ylpentanamide;dihydrochloride
CID 139893651
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
2-(diethylamino)-N-pyridin-2-ylpropanamide
CID 131880299
2-chloro-N-pyridin-2-ylpropanamide
CID 16789014
(2R)-2-cyano-3-(3-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506749
ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate
CID 11064833
2,2-bis[di(propan-2-yloxy)phosphoryl]-N-pyridin-2-ylacetamide
CID 54282175
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
2-(butan-2-ylamino)-N-pyridin-2-ylacetamide
CID 60852283
(2S)-2-cyano-5-(4-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpentanamide
CID 98506736
2,4-dihydroxy-3,3-dimethyl-N-pyridin-2-ylbutanamide
CID 119095301
diethyl 2-(pyridin-2-ylamino)butanedioate
CID 177223404

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate?
The IUPAC name of ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate (CID 51522068) is ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate.
What is the SMILES notation for ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate?
The canonical SMILES for ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate is CCOC(=O)/C(C#N)=C(\N)[C@@H](C)C(=O)Nc1ccccn1.
What is the InChIKey of ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate?
The InChIKey is IJIOANLTSIGSRQ-IHHQEMEHSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-21-14(20)10(8-15)12(16)9(2)13(19)18-11-6-4-5-7-17-11/h4-7,9H,3,16H2,1-2H3,(H,17,18,19)/b12-10-/t9-/m1/s1.
What are the key properties of ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate?
ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate has a molecular weight of 288.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R)-3-amino-2-cyano-4-methyl-5-oxo-5-(pyridin-2-ylamino)pent-2-enoate is sourced from PubChem (CID 51522068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).