ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate

C23H27NO2 — CID 156565053

IUPACethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate
SMILESCCOC(=O)C1=C2CCC(CC2)[C@@H]1N(CC)c1cccc2ccccc12
InChIInChI=1S/C23H27NO2/c1-3-24(20-11-7-9-16-8-5-6-10-19(16)20)22-18-14-12-17(13-15-18)21(22)23(25)26-4-2/h5-11,18,22H,3-4,12-15H2,1-2H3/t22-/m0/s1
InChIKeyDTGDCYJSTYTXJP-QFIPXVFZSA-N
MW349.47 g/mol
LogP5.10
Rot. Bonds5

About ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate

ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate (PubChem CID 156565053) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate
PubChem CID156565053
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nameethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate
SMILESCCOC(=O)C1=C2CCC(CC2)[C@@H]1N(CC)c1cccc2ccccc12
InChIInChI=1S/C23H27NO2/c1-3-24(20-11-7-9-16-8-5-6-10-19(16)20)22-18-14-12-17(13-15-18)21(22)23(25)26-4-2/h5-11,18,22H,3-4,12-15H2,1-2H3/t22-/m0/s1
InChIKeyDTGDCYJSTYTXJP-QFIPXVFZSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate?
The IUPAC name of ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate (CID 156565053) is ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate is CCOC(=O)C1=C2CCC(CC2)[C@@H]1N(CC)c1cccc2ccccc12.
What is the InChIKey of ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate?
The InChIKey is DTGDCYJSTYTXJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27NO2/c1-3-24(20-11-7-9-16-8-5-6-10-19(16)20)22-18-14-12-17(13-15-18)21(22)23(25)26-4-2/h5-11,18,22H,3-4,12-15H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate?
ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[ethyl(naphthalen-1-yl)amino]bicyclo[2.2.2]oct-1-ene-2-carboxylate is sourced from PubChem (CID 156565053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).