(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol

C18H24N4O3 — CID 129484602

IUPAC(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
SMILESCC(C)n1cc([C@@]2(O)CCCN(Cc3cccc4c3OCO4)C2)nn1
InChIInChI=1S/C18H24N4O3/c1-13(2)22-10-16(19-20-22)18(23)7-4-8-21(11-18)9-14-5-3-6-15-17(14)25-12-24-15/h3,5-6,10,13,23H,4,7-9,11-12H2,1-2H3/t18-/m1/s1
InChIKeyBPWJENZTKCCSQH-GOSISDBHSA-N
MW344.42 g/mol
LogP2.07
Rot. Bonds4

About (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol

(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol (PubChem CID 129484602) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
PubChem CID129484602
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
SMILESCC(C)n1cc([C@@]2(O)CCCN(Cc3cccc4c3OCO4)C2)nn1
InChIInChI=1S/C18H24N4O3/c1-13(2)22-10-16(19-20-22)18(23)7-4-8-21(11-18)9-14-5-3-6-15-17(14)25-12-24-15/h3,5-6,10,13,23H,4,7-9,11-12H2,1-2H3/t18-/m1/s1
InChIKeyBPWJENZTKCCSQH-GOSISDBHSA-N
XLogP2.07
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The IUPAC name of (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol (CID 129484602) is (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol is CC(C)n1cc([C@@]2(O)CCCN(Cc3cccc4c3OCO4)C2)nn1.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The InChIKey is BPWJENZTKCCSQH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(2)22-10-16(19-20-22)18(23)7-4-8-21(11-18)9-14-5-3-6-15-17(14)25-12-24-15/h3,5-6,10,13,23H,4,7-9,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol has a molecular weight of 344.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol is sourced from PubChem (CID 129484602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).