(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride

C13H23ClN4O2 — CID 120858022

IUPAC(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
SMILESCc1noc([C@H]2C[C@H](O)CN2CC2CCNCC2)n1.Cl
InChIInChI=1S/C13H22N4O2.ClH/c1-9-15-13(19-16-9)12-6-11(18)8-17(12)7-10-2-4-14-5-3-10;/h10-12,14,18H,2-8H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyHNFAIMZLCRDAKF-ZVWHLABXSA-N
MW302.81 g/mol
LogP0.91
Rot. Bonds3

About (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride

(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride (PubChem CID 120858022) has the molecular formula C13H23ClN4O2 and a molecular weight of 302.81 g/mol. Its IUPAC name is (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
PubChem CID120858022
Molecular FormulaC13H23ClN4O2
Molecular Weight302.81 g/mol
Exact Mass302.15
IUPAC Name(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride
SMILESCc1noc([C@H]2C[C@H](O)CN2CC2CCNCC2)n1.Cl
InChIInChI=1S/C13H22N4O2.ClH/c1-9-15-13(19-16-9)12-6-11(18)8-17(12)7-10-2-4-14-5-3-10;/h10-12,14,18H,2-8H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyHNFAIMZLCRDAKF-ZVWHLABXSA-N
XLogP0.91
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride (CID 120858022) is (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride is Cc1noc([C@H]2C[C@H](O)CN2CC2CCNCC2)n1.Cl.
What is the InChIKey of (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride?
The InChIKey is HNFAIMZLCRDAKF-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H22N4O2.ClH/c1-9-15-13(19-16-9)12-6-11(18)8-17(12)7-10-2-4-14-5-3-10;/h10-12,14,18H,2-8H2,1H3;1H/t11-,12+;/m0./s1.
What are the key properties of (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride?
(3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride has a molecular weight of 302.81 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120858022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).