(3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine

C38H44N2O2 — CID 135006717

IUPAC(3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](OCc2ccccc2)C1C1[C@H](OCc2ccccc2)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C38H44N2O2/c1-29(33-19-11-5-12-20-33)39-25-23-35(41-27-31-15-7-3-8-16-31)37(39)38-36(42-28-32-17-9-4-10-18-32)24-26-40(38)30(2)34-21-13-6-14-22-34/h3-22,29-30,35-38H,23-28H2,1-2H3/t29-,30-,35+,36+,37?,38?/m0/s1
InChIKeyRVHLOOUGGQABLR-KVTPNCMYSA-N
MW560.78 g/mol
LogP7.83
Rot. Bonds11

About (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine

(3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine (PubChem CID 135006717) has the molecular formula C38H44N2O2 and a molecular weight of 560.78 g/mol. Its IUPAC name is (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine
PubChem CID135006717
Molecular FormulaC38H44N2O2
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Name(3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](OCc2ccccc2)C1C1[C@H](OCc2ccccc2)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C38H44N2O2/c1-29(33-19-11-5-12-20-33)39-25-23-35(41-27-31-15-7-3-8-16-31)37(39)38-36(42-28-32-17-9-4-10-18-32)24-26-40(38)30(2)34-21-13-6-14-22-34/h3-22,29-30,35-38H,23-28H2,1-2H3/t29-,30-,35+,36+,37?,38?/m0/s1
InChIKeyRVHLOOUGGQABLR-KVTPNCMYSA-N
XLogP7.83
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine with MolForge

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Related Compounds

(2S,5R)-1,4-Bis-(2-benzhydryloxy-ethyl)-2,5-dimethyl-piperazine
CID 10650002
(+/-)-2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-2-phenyl-ethanol
CID 10862638
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
Pyrrolidine, 1-benzyl-3-(diphenylmethoxy)-, perchlorate
CID 3025249
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
(2R)-N-benzhydryl-N-benzyl-3-fluoro-2-methyl-2-phenylmethoxypropan-1-amine
CID 155930480
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793
(2S)-N-benzhydryl-N-benzyl-3-fluoro-2-phenylmethoxypropan-1-amine
CID 176439000
(2S,4R,5S)-3-benzyl-2,4,5-triphenyl-1,3-oxazolidine
CID 134925492
(2R)-1-[(1R)-1-phenylethyl]-2-[(1S,2S)-1,2,3-tris(phenylmethoxy)propyl]aziridine
CID 72707770
(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
CID 135012133

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine?
The IUPAC name of (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine (CID 135006717) is (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine.
What is the SMILES notation for (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine?
The canonical SMILES for (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine is C[C@@H](c1ccccc1)N1CC[C@@H](OCc2ccccc2)C1C1[C@H](OCc2ccccc2)CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine?
The InChIKey is RVHLOOUGGQABLR-KVTPNCMYSA-N. The full InChI is InChI=1S/C38H44N2O2/c1-29(33-19-11-5-12-20-33)39-25-23-35(41-27-31-15-7-3-8-16-31)37(39)38-36(42-28-32-17-9-4-10-18-32)24-26-40(38)30(2)34-21-13-6-14-22-34/h3-22,29-30,35-38H,23-28H2,1-2H3/t29-,30-,35+,36+,37?,38?/m0/s1.
What are the key properties of (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine?
(3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine has a molecular weight of 560.78 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-1-phenylethyl]-2-[(3R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxypyrrolidin-2-yl]-3-phenylmethoxypyrrolidine is sourced from PubChem (CID 135006717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).