(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine

C19H31NO6 — CID 10429185

IUPAC(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
SMILESCOCO[C@@H]1[C@@H](OCOC)CN(O)[C@H]1CCCCOCc1ccccc1
InChIInChI=1S/C19H31NO6/c1-22-14-25-18-12-20(21)17(19(18)26-15-23-2)10-6-7-11-24-13-16-8-4-3-5-9-16/h3-5,8-9,17-19,21H,6-7,10-15H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyCCEYJKMRACWJST-FHWLQOOXSA-N
MW369.46 g/mol
LogP2.43
Rot. Bonds13

About (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine

(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine (PubChem CID 10429185) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
PubChem CID10429185
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Name(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine
SMILESCOCO[C@@H]1[C@@H](OCOC)CN(O)[C@H]1CCCCOCc1ccccc1
InChIInChI=1S/C19H31NO6/c1-22-14-25-18-12-20(21)17(19(18)26-15-23-2)10-6-7-11-24-13-16-8-4-3-5-9-16/h3-5,8-9,17-19,21H,6-7,10-15H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyCCEYJKMRACWJST-FHWLQOOXSA-N
XLogP2.43
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
(1S,2R,8R,8aR)-1,2-bis(phenylmethoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-ol
CID 15085435
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(5R)-3-oxo-5-(4-phenylmethoxybutyl)morpholine-4-carboxylic acid
CID 68631273
2-[(2R,3R,4R)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidin-2-yl]-N-hydroxyacetamide
CID 11360195
1-methoxy-6-phenylmethoxyhexan-2-amine
CID 130588590
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
4-methyl-3-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 123315734
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
(2R,4R,6R)-2-(iodomethyl)-4-(methoxymethoxy)-6-(2-phenylmethoxyethyl)oxane
CID 50915847

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine?
The IUPAC name of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine (CID 10429185) is (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine?
The canonical SMILES for (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine is COCO[C@@H]1[C@@H](OCOC)CN(O)[C@H]1CCCCOCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine?
The InChIKey is CCEYJKMRACWJST-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H31NO6/c1-22-14-25-18-12-20(21)17(19(18)26-15-23-2)10-6-7-11-24-13-16-8-4-3-5-9-16/h3-5,8-9,17-19,21H,6-7,10-15H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine?
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine has a molecular weight of 369.46 g/mol, XLogP of 2.43, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-(4-phenylmethoxybutyl)pyrrolidine is sourced from PubChem (CID 10429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).