ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate

C21H30N2O2 — CID 56889892

IUPACethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
SMILESCCOC(=O)CCCN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H30N2O2/c1-2-25-19(24)9-6-12-23-15-18(16-7-4-3-5-8-16)21-20(23)17-10-13-22(21)14-11-17/h3-5,7-8,17-18,20-21H,2,6,9-15H2,1H3/t18-,20+,21+/m0/s1
InChIKeyHRNKQLAHCXFDHD-CEWLAPEOSA-N
MW342.48 g/mol
LogP2.89
Rot. Bonds6

About ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate

ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate (PubChem CID 56889892) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
PubChem CID56889892
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Nameethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate
SMILESCCOC(=O)CCCN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H30N2O2/c1-2-25-19(24)9-6-12-23-15-18(16-7-4-3-5-8-16)21-20(23)17-10-13-22(21)14-11-17/h3-5,7-8,17-18,20-21H,2,6,9-15H2,1H3/t18-,20+,21+/m0/s1
InChIKeyHRNKQLAHCXFDHD-CEWLAPEOSA-N
XLogP2.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate with MolForge

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Related Compounds

3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propanamide;hydrochloride
CID 72941433
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56869809
(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
3-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56899340
4-ethyl-2-methyl-5-[[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56885992
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
ethyl 4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butanoate
CID 110922539
2-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56894191

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate?
The IUPAC name of ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate (CID 56889892) is ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate?
The canonical SMILES for ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate is CCOC(=O)CCCN1C[C@@H](c2ccccc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate?
The InChIKey is HRNKQLAHCXFDHD-CEWLAPEOSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-25-19(24)9-6-12-23-15-18(16-7-4-3-5-8-16)21-20(23)17-10-13-22(21)14-11-17/h3-5,7-8,17-18,20-21H,2,6,9-15H2,1H3/t18-,20+,21+/m0/s1.
What are the key properties of ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate?
ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate has a molecular weight of 342.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate is sourced from PubChem (CID 56889892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).