ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate

C25H31NO6 — CID 124733137

IUPACethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C25H31NO6/c1-2-29-25(28)19-6-3-7-21(14-19)32-17-20(27)16-26-11-4-8-22(26)18-9-10-23-24(15-18)31-13-5-12-30-23/h3,6-7,9-10,14-15,20,22,27H,2,4-5,8,11-13,16-17H2,1H3/t20-,22+/m1/s1
InChIKeyKOERXQFXIBCHEW-IRLDBZIGSA-N
MW441.52 g/mol
LogP3.60
Rot. Bonds8

About ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate

ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate (PubChem CID 124733137) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
PubChem CID124733137
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nameethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCCOC(=O)c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C25H31NO6/c1-2-29-25(28)19-6-3-7-21(14-19)32-17-20(27)16-26-11-4-8-22(26)18-9-10-23-24(15-18)31-13-5-12-30-23/h3,6-7,9-10,14-15,20,22,27H,2,4-5,8,11-13,16-17H2,1H3/t20-,22+/m1/s1
InChIKeyKOERXQFXIBCHEW-IRLDBZIGSA-N
XLogP3.60
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166
1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51725440
ethyl 3-(2-hydroxy-3-morpholin-4-ylpropoxy)benzoate
CID 17393188
ethyl 3-[2-hydroxy-3-(3-methylpyrrolidin-1-yl)propoxy]benzoate
CID 86880419
1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol
CID 112803222
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 32799778
ethyl 3-[2-hydroxy-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propoxy]benzoate
CID 87014382
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839222
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839223
methyl 3-[(2S)-3-[(2R)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 7998324
ethyl 3-[(2S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-hydroxypropoxy]benzoate
CID 35825267
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate?
The IUPAC name of ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate (CID 124733137) is ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate is CCOC(=O)c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate?
The InChIKey is KOERXQFXIBCHEW-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H31NO6/c1-2-29-25(28)19-6-3-7-21(14-19)32-17-20(27)16-26-11-4-8-22(26)18-9-10-23-24(15-18)31-13-5-12-30-23/h3,6-7,9-10,14-15,20,22,27H,2,4-5,8,11-13,16-17H2,1H3/t20-,22+/m1/s1.
What are the key properties of ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate?
ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 441.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 124733137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).