ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate

C19H31NO2 — CID 169490565

IUPACethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate
SMILESCCOC(=O)C(C#N)(CC(C)C)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H31NO2/c1-6-22-17(21)19(12-20,10-13(2)3)11-14-7-8-15-9-16(14)18(15,4)5/h13-16H,6-11H2,1-5H3/t14-,15-,16-,19?/m0/s1
InChIKeyNZAOOUWVVLWPJK-ZYHFAYPJSA-N
MW305.46 g/mol
LogP4.57
Rot. Bonds6

About ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate

ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate (PubChem CID 169490565) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate
PubChem CID169490565
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate
SMILESCCOC(=O)C(C#N)(CC(C)C)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H31NO2/c1-6-22-17(21)19(12-20,10-13(2)3)11-14-7-8-15-9-16(14)18(15,4)5/h13-16H,6-11H2,1-5H3/t14-,15-,16-,19?/m0/s1
InChIKeyNZAOOUWVVLWPJK-ZYHFAYPJSA-N
XLogP4.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate (CID 169490565) is ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate is CCOC(=O)C(C#N)(CC(C)C)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate?
The InChIKey is NZAOOUWVVLWPJK-ZYHFAYPJSA-N. The full InChI is InChI=1S/C19H31NO2/c1-6-22-17(21)19(12-20,10-13(2)3)11-14-7-8-15-9-16(14)18(15,4)5/h13-16H,6-11H2,1-5H3/t14-,15-,16-,19?/m0/s1.
What are the key properties of ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate?
ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate has a molecular weight of 305.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate is sourced from PubChem (CID 169490565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).