1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride

C14H19ClNO4- — CID 53350591

IUPAC1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
SMILESOC(COc1ccc2c(c1)OCO2)CN1CCCC1.[Cl-]
InChIInChI=1S/C14H19NO4.ClH/c16-11(8-15-5-1-2-6-15)9-17-12-3-4-13-14(7-12)19-10-18-13;/h3-4,7,11,16H,1-2,5-6,8-10H2;1H/p-1
InChIKeyIAGJGHQVUNEFAS-UHFFFAOYSA-M
MW300.76 g/mol
LogP-1.75
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride

1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride (PubChem CID 53350591) has the molecular formula C14H19ClNO4- and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
PubChem CID53350591
Molecular FormulaC14H19ClNO4-
Molecular Weight300.76 g/mol
Exact Mass300.10
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
SMILESOC(COc1ccc2c(c1)OCO2)CN1CCCC1.[Cl-]
InChIInChI=1S/C14H19NO4.ClH/c16-11(8-15-5-1-2-6-15)9-17-12-3-4-13-14(7-12)19-10-18-13;/h3-4,7,11,16H,1-2,5-6,8-10H2;1H/p-1
InChIKeyIAGJGHQVUNEFAS-UHFFFAOYSA-M
XLogP-1.75
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2134501
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 6603270
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 878803
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(2R)-2-ethylpiperidin-1-yl]propan-2-ol
CID 42223925
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6591950
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1346948
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 2370092
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride (CID 53350591) is 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride is OC(COc1ccc2c(c1)OCO2)CN1CCCC1.[Cl-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
The InChIKey is IAGJGHQVUNEFAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4.ClH/c16-11(8-15-5-1-2-6-15)9-17-12-3-4-13-14(7-12)19-10-18-13;/h3-4,7,11,16H,1-2,5-6,8-10H2;1H/p-1.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride?
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride has a molecular weight of 300.76 g/mol, XLogP of -1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride is sourced from PubChem (CID 53350591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).