(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride

C25H36ClNO4 — CID 73348848

IUPAC(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCOc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1.Cl
InChIInChI=1S/C25H35NO4.ClH/c1-29-24-13-5-19(6-14-24)3-9-21-11-12-22(26(21)17-23(28)18-27)10-4-20-7-15-25(30-2)16-8-20;/h5-8,13-16,21-23,27-28H,3-4,9-12,17-18H2,1-2H3;1H/t21-,22+,23-;/m1./s1
InChIKeyXOGVABQXFDHBIR-HZLAGBECSA-N
MW450.02 g/mol
LogP3.88
Rot. Bonds11

About (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride

(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (PubChem CID 73348848) has the molecular formula C25H36ClNO4 and a molecular weight of 450.02 g/mol. Its IUPAC name is (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
PubChem CID73348848
Molecular FormulaC25H36ClNO4
Molecular Weight450.02 g/mol
Exact Mass449.23
IUPAC Name(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
SMILESCOc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1.Cl
InChIInChI=1S/C25H35NO4.ClH/c1-29-24-13-5-19(6-14-24)3-9-21-11-12-22(26(21)17-23(28)18-27)10-4-20-7-15-25(30-2)16-8-20;/h5-8,13-16,21-23,27-28H,3-4,9-12,17-18H2,1-2H3;1H/t21-,22+,23-;/m1./s1
InChIKeyXOGVABQXFDHBIR-HZLAGBECSA-N
XLogP3.88
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The IUPAC name of (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride (CID 73348848) is (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride.
What is the SMILES notation for (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The canonical SMILES for (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is COc1ccc(CC[C@@H]2CC[C@H](CCc3ccc(OC)cc3)N2C[C@@H](O)CO)cc1.Cl.
What is the InChIKey of (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
The InChIKey is XOGVABQXFDHBIR-HZLAGBECSA-N. The full InChI is InChI=1S/C25H35NO4.ClH/c1-29-24-13-5-19(6-14-24)3-9-21-11-12-22(26(21)17-23(28)18-27)10-4-20-7-15-25(30-2)16-8-20;/h5-8,13-16,21-23,27-28H,3-4,9-12,17-18H2,1-2H3;1H/t21-,22+,23-;/m1./s1.
What are the key properties of (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride?
(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride is sourced from PubChem (CID 73348848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).