(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine

C16H25NO6 — CID 15114852

IUPAC(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOCO[C@@H]1[C@@H](OCOC)CN(O)[C@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C16H25NO6/c1-19-10-22-15-9-17(18)14(16(15)23-11-20-2)8-12-4-6-13(21-3)7-5-12/h4-7,14-16,18H,8-11H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyCIILYJCPAOIOQT-JYJNAYRXSA-N
MW327.38 g/mol
LogP1.29
Rot. Bonds9

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

(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine (PubChem CID 15114852) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine
PubChem CID15114852
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine
SMILESCOCO[C@@H]1[C@@H](OCOC)CN(O)[C@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C16H25NO6/c1-19-10-22-15-9-17(18)14(16(15)23-11-20-2)8-12-4-6-13(21-3)7-5-12/h4-7,14-16,18H,8-11H2,1-3H3/t14-,15-,16-/m0/s1
InChIKeyCIILYJCPAOIOQT-JYJNAYRXSA-N
XLogP1.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine?
The IUPAC name of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine (CID 15114852) is (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine.
What is the SMILES notation for (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine?
The canonical SMILES for (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine is COCO[C@@H]1[C@@H](OCOC)CN(O)[C@H]1Cc1ccc(OC)cc1.
What is the InChIKey of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine?
The InChIKey is CIILYJCPAOIOQT-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H25NO6/c1-19-10-22-15-9-17(18)14(16(15)23-11-20-2)8-12-4-6-13(21-3)7-5-12/h4-7,14-16,18H,8-11H2,1-3H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine?
(2S,3S,4S)-1-hydroxy-3,4-bis(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]pyrrolidine has a molecular weight of 327.38 g/mol, XLogP of 1.29, 9 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-methoxyphenyl)methyl]pyrrolidine is sourced from PubChem (CID 15114852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).