(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

C18H20Cl2N2O2 — CID 134706285

IUPAC(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1c(Cl)cc(Cl)cc1CN1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C18H20Cl2N2O2/c1-24-18-13(6-14(19)8-16(18)20)10-22-9-12(17(23)11-22)7-15-4-2-3-5-21-15/h2-6,8,12,17,23H,7,9-11H2,1H3/t12-,17-/m1/s1
InChIKeyCQAGLMWIDHGJGC-SJKOYZFVSA-N
MW367.28 g/mol
LogP3.43
Rot. Bonds5

About (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134706285) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134706285
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1c(Cl)cc(Cl)cc1CN1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C18H20Cl2N2O2/c1-24-18-13(6-14(19)8-16(18)20)10-22-9-12(17(23)11-22)7-15-4-2-3-5-21-15/h2-6,8,12,17,23H,7,9-11H2,1H3/t12-,17-/m1/s1
InChIKeyCQAGLMWIDHGJGC-SJKOYZFVSA-N
XLogP3.43
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134703698
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699277
(3S,4R)-4-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 134714421
(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 166621288
(3S,4R)-1-[(5-phenyl-2H-triazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 155501524
formic acid;methyl 4-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]butanoate
CID 155972625
1-(pyridin-2-ylmethyl)pyrrolidine-3,4-diol
CID 106672943
1-ethyl-3-(pyridin-2-ylmethyl)piperidin-4-ol
CID 110540631
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 135107899

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol (CID 134706285) is (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is COc1c(Cl)cc(Cl)cc1CN1C[C@@H](Cc2ccccn2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is CQAGLMWIDHGJGC-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-24-18-13(6-14(19)8-16(18)20)10-22-9-12(17(23)11-22)7-15-4-2-3-5-21-15/h2-6,8,12,17,23H,7,9-11H2,1H3/t12-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 367.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134706285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).