[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H26N2O5 — CID 7561030

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)c1[nH]c(C)c([C@H](C)O)c1C
InChIInChI=1S/C20H26N2O5/c1-12-18(14(3)23)13(2)21-19(12)20(25)27-11-17(24)22(4)10-15-8-6-7-9-16(15)26-5/h6-9,14,21,23H,10-11H2,1-5H3/t14-/m0/s1
InChIKeyUZQMORRKLHYWCB-AWEZNQCLSA-N
MW374.44 g/mol
LogP2.51
Rot. Bonds7

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7561030) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7561030
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)c1[nH]c(C)c([C@H](C)O)c1C
InChIInChI=1S/C20H26N2O5/c1-12-18(14(3)23)13(2)21-19(12)20(25)27-11-17(24)22(4)10-15-8-6-7-9-16(15)26-5/h6-9,14,21,23H,10-11H2,1-5H3/t14-/m0/s1
InChIKeyUZQMORRKLHYWCB-AWEZNQCLSA-N
XLogP2.51
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7561029
4-[(1R)-1-hydroxyethyl]-N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 7930766
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648687
(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571104
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664239
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660874
2-amino-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 60718962
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 7432850
[2-(benzhydrylamino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660194
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661139

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7561030) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccccc1CN(C)C(=O)COC(=O)c1[nH]c(C)c([C@H](C)O)c1C.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UZQMORRKLHYWCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-18(14(3)23)13(2)21-19(12)20(25)27-11-17(24)22(4)10-15-8-6-7-9-16(15)26-5/h6-9,14,21,23H,10-11H2,1-5H3/t14-/m0/s1.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7561030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).