ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate

C24H29NO3 — CID 11003384

IUPACethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate
SMILESCCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C24H29NO3/c1-2-27-23(26)17-21-16-20-10-6-7-11-22(20)24(28-21)12-14-25(15-13-24)18-19-8-4-3-5-9-19/h3-11,21H,2,12-18H2,1H3
InChIKeyBFYFCBBJFMGJDA-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate

ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate (PubChem CID 11003384) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate
PubChem CID11003384
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nameethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate
SMILESCCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C24H29NO3/c1-2-27-23(26)17-21-16-20-10-6-7-11-22(20)24(28-21)12-14-25(15-13-24)18-19-8-4-3-5-9-19/h3-11,21H,2,12-18H2,1H3
InChIKeyBFYFCBBJFMGJDA-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-Benzylspiro[isochroman-1,4'-piperidine]
CID 10266413
ethyl 2-(1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl)acetate
CID 10893870
1'-Benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10903339
2-(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde
CID 10936584
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylacetamide
CID 10937393
2-(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
CID 11013162
Ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate
CID 11046757
1''-Benzylspiro[isochroman-1,4''-piperidin]-3-one
CID 11748820
ethyl 2-[(1R)-1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]acetate
CID 49798653
(R)-2-(1''-benzylspiro[isochroman-1,4''-piperidine]-3-yl)ethanol
CID 49798663
(S)-2-(1''-benzylspiro[isochroman-1,4''-piperidine]-3-yl)ethanol
CID 49798664
(R)-1''-benzyl-3-ethylspiro[isochroman-1,4''-piperidine]
CID 49798667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate?
The IUPAC name of ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate (CID 11003384) is ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate?
The canonical SMILES for ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate is CCOC(=O)CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate?
The InChIKey is BFYFCBBJFMGJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-2-27-23(26)17-21-16-20-10-6-7-11-22(20)24(28-21)12-14-25(15-13-24)18-19-8-4-3-5-9-19/h3-11,21H,2,12-18H2,1H3.
What are the key properties of ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate?
ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate has a molecular weight of 379.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate is sourced from PubChem (CID 11003384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).