ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate

C12H17N3O3 — CID 28924106

IUPACethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N[C@H]1CCCCNC1=O
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/b9-8+/t10-/m0/s1
InChIKeySTXWFRGKRWKVHA-DDXVTDLHSA-N
MW251.29 g/mol
LogP0.22
Rot. Bonds4

About ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate

ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate (PubChem CID 28924106) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate
PubChem CID28924106
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N[C@H]1CCCCNC1=O
InChIInChI=1S/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/b9-8+/t10-/m0/s1
InChIKeySTXWFRGKRWKVHA-DDXVTDLHSA-N
XLogP0.22
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
ethyl (E)-2-cyano-3-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]prop-2-enoate
CID 8812196
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
ethyl 2-cyano-4-cyclohexylpent-2-enoate
CID 123918932
3-[(1-hydroxy-2-methylpropan-2-yl)amino]azepan-2-one
CID 43416486
ethyl 3-hydroxy-4-[(2-oxopiperidin-3-yl)amino]butanoate
CID 103248566
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
CID 45353226
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]azepan-2-one
CID 107865414

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate (CID 28924106) is ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/N[C@H]1CCCCNC1=O.
What is the InChIKey of ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate?
The InChIKey is STXWFRGKRWKVHA-DDXVTDLHSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-18-12(17)9(7-13)8-15-10-5-3-4-6-14-11(10)16/h8,10,15H,2-6H2,1H3,(H,14,16)/b9-8+/t10-/m0/s1.
What are the key properties of ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate has a molecular weight of 251.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate is sourced from PubChem (CID 28924106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).