(2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine

C23H31NO3 — CID 154428417

IUPAC(2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine
SMILESCOC[C@@H]1C[C@H](C)CN1CC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C23H31NO3/c1-17-13-20(16-25-2)24(14-17)15-23(18-5-9-21(26-3)10-6-18)19-7-11-22(27-4)12-8-19/h5-12,17,20,23H,13-16H2,1-4H3/t17-,20-/m0/s1
InChIKeyVAFDFSPGPRIXCW-PXNSSMCTSA-N
MW369.51 g/mol
LogP4.19
Rot. Bonds8

About (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine

(2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine (PubChem CID 154428417) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine.

Molecular Properties

Compound Name(2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine
PubChem CID154428417
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine
SMILESCOC[C@@H]1C[C@H](C)CN1CC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C23H31NO3/c1-17-13-20(16-25-2)24(14-17)15-23(18-5-9-21(26-3)10-6-18)19-7-11-22(27-4)12-8-19/h5-12,17,20,23H,13-16H2,1-4H3/t17-,20-/m0/s1
InChIKeyVAFDFSPGPRIXCW-PXNSSMCTSA-N
XLogP4.19
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine?
The IUPAC name of (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine (CID 154428417) is (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine.
What is the SMILES notation for (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine?
The canonical SMILES for (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine is COC[C@@H]1C[C@H](C)CN1CC(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine?
The InChIKey is VAFDFSPGPRIXCW-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H31NO3/c1-17-13-20(16-25-2)24(14-17)15-23(18-5-9-21(26-3)10-6-18)19-7-11-22(27-4)12-8-19/h5-12,17,20,23H,13-16H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine?
(2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine has a molecular weight of 369.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2,2-bis(4-methoxyphenyl)ethyl]-2-(methoxymethyl)-4-methylpyrrolidine is sourced from PubChem (CID 154428417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).