[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C23H29NO6 — CID 7558583

IUPAC[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)ccc1OC
InChIInChI=1S/C23H29NO6/c1-5-28-22-12-17(8-9-21(22)27-4)23(26)30-14-20(25)19-11-15(2)24(16(19)3)13-18-7-6-10-29-18/h8-9,11-12,18H,5-7,10,13-14H2,1-4H3/t18-/m1/s1
InChIKeyRDZMXEWNRNOBMF-GOSISDBHSA-N
MW415.49 g/mol
LogP3.73
Rot. Bonds9

About [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7558583) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7558583
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)ccc1OC
InChIInChI=1S/C23H29NO6/c1-5-28-22-12-17(8-9-21(22)27-4)23(26)30-14-20(25)19-11-15(2)24(16(19)3)13-18-7-6-10-29-18/h8-9,11-12,18H,5-7,10,13-14H2,1-4H3/t18-/m1/s1
InChIKeyRDZMXEWNRNOBMF-GOSISDBHSA-N
XLogP3.73
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2124785
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 2510295
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2659415
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 2653723
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2659998
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-bromobenzoate
CID 2454520
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010274
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 7831440
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 4-nitrobenzoate
CID 2653760
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850543

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 7558583) is [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)ccc1OC.
What is the InChIKey of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is RDZMXEWNRNOBMF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-28-22-12-17(8-9-21(22)27-4)23(26)30-14-20(25)19-11-15(2)24(16(19)3)13-18-7-6-10-29-18/h8-9,11-12,18H,5-7,10,13-14H2,1-4H3/t18-/m1/s1.
What are the key properties of [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).