[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate

C18H27NO6 — CID 96539957

IUPAC[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOCCN1CCC[C@H]1COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H27NO6/c1-21-9-8-19-7-5-6-14(19)12-25-18(20)13-10-15(22-2)17(24-4)16(11-13)23-3/h10-11,14H,5-9,12H2,1-4H3/t14-/m0/s1
InChIKeyWQIBUKIPBXOCNN-AWEZNQCLSA-N
MW353.42 g/mol
LogP1.98
Rot. Bonds9

About [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate

[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate (PubChem CID 96539957) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate
PubChem CID96539957
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOCCN1CCC[C@H]1COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H27NO6/c1-21-9-8-19-7-5-6-14(19)12-25-18(20)13-10-15(22-2)17(24-4)16(11-13)23-3/h10-11,14H,5-9,12H2,1-4H3/t14-/m0/s1
InChIKeyWQIBUKIPBXOCNN-AWEZNQCLSA-N
XLogP1.98
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
3,4,5-trimethoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895501
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 7788862
2-(1-methylpiperidin-2-yl)ethyl 4-amino-3-methoxybenzoate
CID 107913430
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597
(5-phenyl-1-azabicyclo[3.1.0]hexan-6-yl)methyl 3,4,5-trimethoxybenzoate
CID 141285465
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
[1-(2-methoxyethyl)pyrrolidin-2-yl]methanol;sulfane
CID 159917406
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 170609268
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 95271489

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate (CID 96539957) is [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate is COCCN1CCC[C@H]1COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate?
The InChIKey is WQIBUKIPBXOCNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO6/c1-21-9-8-19-7-5-6-14(19)12-25-18(20)13-10-15(22-2)17(24-4)16(11-13)23-3/h10-11,14H,5-9,12H2,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate?
[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate has a molecular weight of 353.42 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 96539957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).