ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate

C9H12N2O2 — CID 7481540

IUPACethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
SMILESCCOC(=O)[C@H](C#N)C1=NCCC1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)7(6-10)8-4-3-5-11-8/h7H,2-5H2,1H3/t7-/m1/s1
InChIKeyXAHXOGGGHMOYEX-SSDOTTSWSA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds3

About ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate

ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate (PubChem CID 7481540) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
PubChem CID7481540
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Nameethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
SMILESCCOC(=O)[C@H](C#N)C1=NCCC1
InChIInChI=1S/C9H12N2O2/c1-2-13-9(12)7(6-10)8-4-3-5-11-8/h7H,2-5H2,1H3/t7-/m1/s1
InChIKeyXAHXOGGGHMOYEX-SSDOTTSWSA-N
XLogP0.92
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 78488886
5-(Cyano-ethoxycarbonyl-methyl)-3,4-dihydro-2H-pyrrol-2-carboxylic acid, ethyl ester
CID 583948
Ethyl 4-[5-[(6-ethoxy-5-methyl-6-oxohexan-3-ylidene)amino]pentylimino]-2-methylhexanoate
CID 54554622
Methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate
CID 90747528
Ethyl 2-(3-methylbutylimino)cyclopentane-1-carboxylate
CID 90959351
methyl 2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 123922441
Tert-butyl 3-[(1-cyanopropylideneamino)methyl]hexanoate
CID 146505954
Ethyl 6-(4-methylpentan-2-ylideneamino)hexanoate
CID 146535006
Butyl 6-(4-methylpentan-2-ylideneamino)hexanoate
CID 146535008
ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate
CID 6942272
ethyl 5-cyano-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 11286667
ethyl 2-(3,4-dihydro-2H-pyrrol-5-yl)-2-methylpropanoate
CID 21781893

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate (CID 7481540) is ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate is CCOC(=O)[C@H](C#N)C1=NCCC1.
What is the InChIKey of ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
The InChIKey is XAHXOGGGHMOYEX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-13-9(12)7(6-10)8-4-3-5-11-8/h7H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate?
ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate has a molecular weight of 180.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-(3,4-dihydro-2H-pyrrol-5-yl)acetate is sourced from PubChem (CID 7481540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).