[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H25ClN2O5 — CID 40556056

IUPAC[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C21H25ClN2O5/c1-13-9-17(14(2)24(13)18-10-15(22)6-7-19(18)27-3)21(26)29-12-20(25)23-11-16-5-4-8-28-16/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyOVEVUGVYXMEOJI-MRXNPFEDSA-N
MW420.89 g/mol
LogP3.21
Rot. Bonds7

About [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 40556056) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID40556056
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C21H25ClN2O5/c1-13-9-17(14(2)24(13)18-10-15(22)6-7-19(18)27-3)21(26)29-12-20(25)23-11-16-5-4-8-28-16/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyOVEVUGVYXMEOJI-MRXNPFEDSA-N
XLogP3.21
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175363
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3,4-dimethoxybenzoate
CID 8011905
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2659998
[2-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2387786
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 8604071
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 8509177
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499672
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175370

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 40556056) is [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)NC[C@H]2CCCO2)c1C.
What is the InChIKey of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OVEVUGVYXMEOJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-13-9-17(14(2)24(13)18-10-15(22)6-7-19(18)27-3)21(26)29-12-20(25)23-11-16-5-4-8-28-16/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 420.89 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 40556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).