(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine

C17H27NO5 — CID 11727108

IUPAC(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine
SMILESCOCO[C@@H]1[C@@H](OCOC)CN(C)[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C17H27NO5/c1-18-10-16(22-11-19-2)17(23-12-20-3)15(18)9-13-5-7-14(21-4)8-6-13/h5-8,15-17H,9-12H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyLQGBPLOKLNGBOY-IKGGRYGDSA-N
MW325.41 g/mol
LogP1.53
Rot. Bonds9

About (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine

(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine (PubChem CID 11727108) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine
PubChem CID11727108
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine
SMILESCOCO[C@@H]1[C@@H](OCOC)CN(C)[C@@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C17H27NO5/c1-18-10-16(22-11-19-2)17(23-12-20-3)15(18)9-13-5-7-14(21-4)8-6-13/h5-8,15-17H,9-12H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyLQGBPLOKLNGBOY-IKGGRYGDSA-N
XLogP1.53
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[(2R,5S)-2,5-bis[2-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]propane-1,2-diol;hydrochloride
CID 73348848
(2S)-2-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 9952909
Dragocin A
CID 146683126
Benzeneethanamine, 4-(2-(1-pyrrolidinyl)ethoxy)-N,N,alpha-trimethyl-, dihydrochloride, hydrate (1:2:1)
CID 3079538
7-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 16736135
(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-(phenylmethoxymethyl)pyrrolidine
CID 44347615
3-[4-(2-Methoxyethyl)phenoxy]-1-[[3-(methoxymethoxy)phenyl]methyl]-3-methylpyrrolidine
CID 49792209
(2R,3R,4R)-2-(hydroxymethyl)-1-[4-(4-methoxyphenyl)butyl]pyrrolidine-3,4-diol
CID 172464227
benzyl (2R,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11089614
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidin-3-yl] acetate
CID 11832780
(2R,4S)-3,4-O-Diacetyl-3,4-dihydroxy-2-(p-methoxybenzyl)-pyrrolidine hydrochloride
CID 397720
1-[2-(4-Methoxyphenyl)ethyl]-2-methylpyrrolidin-3-ol
CID 165769198

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine?
The IUPAC name of (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine (CID 11727108) is (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine.
What is the SMILES notation for (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine?
The canonical SMILES for (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine is COCO[C@@H]1[C@@H](OCOC)CN(C)[C@@H]1Cc1ccc(OC)cc1.
What is the InChIKey of (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine?
The InChIKey is LQGBPLOKLNGBOY-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H27NO5/c1-18-10-16(22-11-19-2)17(23-12-20-3)15(18)9-13-5-7-14(21-4)8-6-13/h5-8,15-17H,9-12H2,1-4H3/t15-,16+,17+/m1/s1.
What are the key properties of (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine?
(2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine has a molecular weight of 325.41 g/mol, XLogP of 1.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine is sourced from PubChem (CID 11727108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).