ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate

C23H27NO3 — CID 11046757

IUPACethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C23H27NO3/c1-2-26-22(25)21-16-19-10-6-7-11-20(19)23(27-21)12-14-24(15-13-23)17-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3
InChIKeyQLYZEQUNVZDFRM-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.68
Rot. Bonds4

About ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate

ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate (PubChem CID 11046757) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate.

Molecular Properties

Compound Nameethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate
PubChem CID11046757
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Nameethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C23H27NO3/c1-2-26-22(25)21-16-19-10-6-7-11-20(19)23(27-21)12-14-24(15-13-23)17-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3
InChIKeyQLYZEQUNVZDFRM-UHFFFAOYSA-N
XLogP3.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate?
The IUPAC name of ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate (CID 11046757) is ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate.
What is the SMILES notation for ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate?
The canonical SMILES for ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate is CCOC(=O)C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate?
The InChIKey is QLYZEQUNVZDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-26-22(25)21-16-19-10-6-7-11-20(19)23(27-21)12-14-24(15-13-23)17-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3.
What are the key properties of ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate?
ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate is sourced from PubChem (CID 11046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).