ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate

C11H16N2O2 — CID 6942272

IUPACethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate
SMILESCCOC(=O)[C@@H](C#N)C1=NCCCCC1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)9(8-12)10-6-4-3-5-7-13-10/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyYASTWBXSBOSHCE-VIFPVBQESA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds3

About ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate

ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate (PubChem CID 6942272) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate
PubChem CID6942272
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Nameethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate
SMILESCCOC(=O)[C@@H](C#N)C1=NCCCCC1
InChIInChI=1S/C11H16N2O2/c1-2-15-11(14)9(8-12)10-6-4-3-5-7-13-10/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyYASTWBXSBOSHCE-VIFPVBQESA-N
XLogP1.70
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
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
methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 18340028
Ethyl 4-[8-[(1-ethoxy-2-methyl-1-oxododecan-4-ylidene)amino]octylimino]-2-methyldodecanoate
CID 53694846
methyl (2R)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59908790
methyl (2S)-6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 59908798
methyl (2R)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924275
methyl (2S)-6-[(2S)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924279
methyl (2S)-6-[(2R)-7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl]-2-methylhexanoate
CID 59924294
Methyl 2-cyano-2-(2,3,4,5-tetrahydropyridin-6-yl)acetate
CID 90747528
Ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5-methylcyclohexyl]acetate
CID 123351533
Ethyl 11-(4-methylpentan-2-ylideneamino)undecanoate
CID 146535009

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate?
The IUPAC name of ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate (CID 6942272) is ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate?
The canonical SMILES for ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate is CCOC(=O)[C@@H](C#N)C1=NCCCCC1.
What is the InChIKey of ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate?
The InChIKey is YASTWBXSBOSHCE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11(14)9(8-12)10-6-4-3-5-7-13-10/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate?
ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate has a molecular weight of 208.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetate is sourced from PubChem (CID 6942272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).