1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

C17H26N2O3 — CID 141364615

IUPAC1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCOc1ccc([C@@]2(O)CNC[C@H]2CN2CCC(O)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-22-16-4-2-13(3-5-16)17(21)12-18-10-14(17)11-19-8-6-15(20)7-9-19/h2-5,14-15,18,20-21H,6-12H2,1H3/t14-,17-/m0/s1
InChIKeyCCZJPAFVVBZZAQ-YOEHRIQHSA-N
MW306.41 g/mol
LogP0.56
Rot. Bonds4

About 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 141364615) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID141364615
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCOc1ccc([C@@]2(O)CNC[C@H]2CN2CCC(O)CC2)cc1
InChIInChI=1S/C17H26N2O3/c1-22-16-4-2-13(3-5-16)17(21)12-18-10-14(17)11-19-8-6-15(20)7-9-19/h2-5,14-15,18,20-21H,6-12H2,1H3/t14-,17-/m0/s1
InChIKeyCCZJPAFVVBZZAQ-YOEHRIQHSA-N
XLogP0.56
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 141364615) is 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is COc1ccc([C@@]2(O)CNC[C@H]2CN2CCC(O)CC2)cc1.
What is the InChIKey of 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is CCZJPAFVVBZZAQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-22-16-4-2-13(3-5-16)17(21)12-18-10-14(17)11-19-8-6-15(20)7-9-19/h2-5,14-15,18,20-21H,6-12H2,1H3/t14-,17-/m0/s1.
What are the key properties of 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 306.41 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 141364615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).