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

C20H26N2O5 — CID 7561029

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-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-/m1/s1
InChIKeyUZQMORRKLHYWCB-CQSZACIVSA-N
MW374.44 g/mol
LogP2.51
Rot. Bonds7

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

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7561029) 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-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7561029
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-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-/m1/s1
InChIKeyUZQMORRKLHYWCB-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7561029) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-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-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UZQMORRKLHYWCB-CQSZACIVSA-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-/m1/s1.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-[(1R)-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-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7561029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).