(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol

C26H29NO3 — CID 12967278

IUPAC(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](OCc3ccccc3)CN2Cc2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-29-23-14-12-20(13-15-23)16-24-26(28)25(30-19-22-10-6-3-7-11-22)18-27(24)17-21-8-4-2-5-9-21/h2-15,24-26,28H,16-19H2,1H3/t24-,25+,26+/m1/s1
InChIKeyZALXTDJLMDYNIU-ZNZIZOMTSA-N
MW403.52 g/mol
LogP4.07
Rot. Bonds8

About (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol

(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol (PubChem CID 12967278) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol
PubChem CID12967278
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol
SMILESCOc1ccc(C[C@@H]2[C@H](O)[C@@H](OCc3ccccc3)CN2Cc2ccccc2)cc1
InChIInChI=1S/C26H29NO3/c1-29-23-14-12-20(13-15-23)16-24-26(28)25(30-19-22-10-6-3-7-11-22)18-27(24)17-21-8-4-2-5-9-21/h2-15,24-26,28H,16-19H2,1H3/t24-,25+,26+/m1/s1
InChIKeyZALXTDJLMDYNIU-ZNZIZOMTSA-N
XLogP4.07
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol?
The IUPAC name of (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol (CID 12967278) is (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol.
What is the SMILES notation for (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol?
The canonical SMILES for (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol is COc1ccc(C[C@@H]2[C@H](O)[C@@H](OCc3ccccc3)CN2Cc2ccccc2)cc1.
What is the InChIKey of (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol?
The InChIKey is ZALXTDJLMDYNIU-ZNZIZOMTSA-N. The full InChI is InChI=1S/C26H29NO3/c1-29-23-14-12-20(13-15-23)16-24-26(28)25(30-19-22-10-6-3-7-11-22)18-27(24)17-21-8-4-2-5-9-21/h2-15,24-26,28H,16-19H2,1H3/t24-,25+,26+/m1/s1.
What are the key properties of (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol?
(2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol has a molecular weight of 403.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-benzyl-2-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-3-ol is sourced from PubChem (CID 12967278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).