ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate

C27H30FNO5 — CID 170387894

IUPACethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(c2cc3c(cc2OC[C@@H]2CNCCC2c2ccc(F)cc2)OCO3)C(C)=C1C
InChIInChI=1S/C27H30FNO5/c1-4-31-26(30)27(16(2)17(27)3)22-11-24-25(34-15-33-24)12-23(22)32-14-19-13-29-10-9-21(19)18-5-7-20(28)8-6-18/h5-8,11-12,19,21,29H,4,9-10,13-15H2,1-3H3/t19-,21?/m0/s1
InChIKeyOJIKZJAXJLSCID-ZQRQZVKFSA-N
MW467.54 g/mol
LogP4.48
Rot. Bonds7

About ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate

ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate (PubChem CID 170387894) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate
PubChem CID170387894
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Nameethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(c2cc3c(cc2OC[C@@H]2CNCCC2c2ccc(F)cc2)OCO3)C(C)=C1C
InChIInChI=1S/C27H30FNO5/c1-4-31-26(30)27(16(2)17(27)3)22-11-24-25(34-15-33-24)12-23(22)32-14-19-13-29-10-9-21(19)18-5-7-20(28)8-6-18/h5-8,11-12,19,21,29H,4,9-10,13-15H2,1-3H3/t19-,21?/m0/s1
InChIKeyOJIKZJAXJLSCID-ZQRQZVKFSA-N
XLogP4.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70285775
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(E)-7-[6-[[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]hept-6-en-1-ol
CID 25024400
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate (CID 170387894) is ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate is CCOC(=O)C1(c2cc3c(cc2OC[C@@H]2CNCCC2c2ccc(F)cc2)OCO3)C(C)=C1C.
What is the InChIKey of ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate?
The InChIKey is OJIKZJAXJLSCID-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H30FNO5/c1-4-31-26(30)27(16(2)17(27)3)22-11-24-25(34-15-33-24)12-23(22)32-14-19-13-29-10-9-21(19)18-5-7-20(28)8-6-18/h5-8,11-12,19,21,29H,4,9-10,13-15H2,1-3H3/t19-,21?/m0/s1.
What are the key properties of ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate?
ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate has a molecular weight of 467.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 170387894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).