(2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride

C25H32ClNO6 — CID 71624626

IUPAC(2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCl.OC[C@H](O)CN1C(CCc2ccc3c(c2)OCO3)CCC1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO6.ClH/c27-14-21(28)13-26-19(5-1-17-3-9-22-24(11-17)31-15-29-22)7-8-20(26)6-2-18-4-10-23-25(12-18)32-16-30-23;/h3-4,9-12,19-21,27-28H,1-2,5-8,13-16H2;1H/t19?,20?,21-;/m1./s1
InChIKeyREOCRTZZKKBLHB-LCGMVEOASA-N
MW477.99 g/mol
LogP3.32
Rot. Bonds9

About (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride

(2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (PubChem CID 71624626) has the molecular formula C25H32ClNO6 and a molecular weight of 477.99 g/mol. Its IUPAC name is (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
PubChem CID71624626
Molecular FormulaC25H32ClNO6
Molecular Weight477.99 g/mol
Exact Mass477.19
IUPAC Name(2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCl.OC[C@H](O)CN1C(CCc2ccc3c(c2)OCO3)CCC1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H31NO6.ClH/c27-14-21(28)13-26-19(5-1-17-3-9-22-24(11-17)31-15-29-22)7-8-20(26)6-2-18-4-10-23-25(12-18)32-16-30-23;/h3-4,9-12,19-21,27-28H,1-2,5-8,13-16H2;1H/t19?,20?,21-;/m1./s1
InChIKeyREOCRTZZKKBLHB-LCGMVEOASA-N
XLogP3.32
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-[2,5-bis[2-(3-fluorophenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
CID 71624624
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
1-(1,3-benzodioxol-5-yl)hex-5-en-3-ol
CID 122677545
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-piperidin-4-ylethanol;dihydrochloride
CID 154920822
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The IUPAC name of (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (CID 71624626) is (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.
What is the SMILES notation for (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The canonical SMILES for (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is Cl.OC[C@H](O)CN1C(CCc2ccc3c(c2)OCO3)CCC1CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The InChIKey is REOCRTZZKKBLHB-LCGMVEOASA-N. The full InChI is InChI=1S/C25H31NO6.ClH/c27-14-21(28)13-26-19(5-1-17-3-9-22-24(11-17)31-15-29-22)7-8-20(26)6-2-18-4-10-23-25(12-18)32-16-30-23;/h3-4,9-12,19-21,27-28H,1-2,5-8,13-16H2;1H/t19?,20?,21-;/m1./s1.
What are the key properties of (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
(2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride has a molecular weight of 477.99 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2,5-bis[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 71624626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).