ethyl (2S)-4-cyano-2-formamidobutanoate

C8H12N2O3 — CID 131857866

IUPACethyl (2S)-4-cyano-2-formamidobutanoate
SMILESCCOC(=O)[C@H](CCC#N)NC=O
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)7(10-6-11)4-3-5-9/h6-7H,2-4H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyAEOYVIUQZNRXPA-ZETCQYMHSA-N
MW184.19 g/mol
LogP-0.03
Rot. Bonds6

About ethyl (2S)-4-cyano-2-formamidobutanoate

ethyl (2S)-4-cyano-2-formamidobutanoate (PubChem CID 131857866) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl (2S)-4-cyano-2-formamidobutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-cyano-2-formamidobutanoate
PubChem CID131857866
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl (2S)-4-cyano-2-formamidobutanoate
SMILESCCOC(=O)[C@H](CCC#N)NC=O
InChIInChI=1S/C8H12N2O3/c1-2-13-8(12)7(10-6-11)4-3-5-9/h6-7H,2-4H2,1H3,(H,10,11)/t7-/m0/s1
InChIKeyAEOYVIUQZNRXPA-ZETCQYMHSA-N
XLogP-0.03
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
ethyl 6-cyano-4-methyl-3-oxohexanoate
CID 19902826
ethyl (2S)-2-amino-4-cyanobutanoate;hydrochloride
CID 131858881
ethyl 2-formamido-5-methylhex-4-enoate
CID 10465363
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
N-(3-cyano-1-formamidopropyl)formamide
CID 57216094
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl 8-cyano-2-sulfanyloctanoate
CID 88808896
methyl 2-acetamido-4-cyanobutanoate
CID 88774072

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-cyano-2-formamidobutanoate?
The IUPAC name of ethyl (2S)-4-cyano-2-formamidobutanoate (CID 131857866) is ethyl (2S)-4-cyano-2-formamidobutanoate.
What is the SMILES notation for ethyl (2S)-4-cyano-2-formamidobutanoate?
The canonical SMILES for ethyl (2S)-4-cyano-2-formamidobutanoate is CCOC(=O)[C@H](CCC#N)NC=O.
What is the InChIKey of ethyl (2S)-4-cyano-2-formamidobutanoate?
The InChIKey is AEOYVIUQZNRXPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-13-8(12)7(10-6-11)4-3-5-9/h6-7H,2-4H2,1H3,(H,10,11)/t7-/m0/s1.
What are the key properties of ethyl (2S)-4-cyano-2-formamidobutanoate?
ethyl (2S)-4-cyano-2-formamidobutanoate has a molecular weight of 184.19 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-cyano-2-formamidobutanoate is sourced from PubChem (CID 131857866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).