(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H23NO4 — CID 7571104

IUPAC(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1[nH]c(C)c([C@H](C)O)c1C
InChIInChI=1S/C18H23NO4/c1-10-6-7-15(22-5)14(8-10)9-23-18(21)17-11(2)16(13(4)20)12(3)19-17/h6-8,13,19-20H,9H2,1-5H3/t13-/m0/s1
InChIKeyNXZVMYJBXULDDO-ZDUSSCGKSA-N
MW317.39 g/mol
LogP3.36
Rot. Bonds5

About (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7571104) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7571104
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(C)cc1COC(=O)c1[nH]c(C)c([C@H](C)O)c1C
InChIInChI=1S/C18H23NO4/c1-10-6-7-15(22-5)14(8-10)9-23-18(21)17-11(2)16(13(4)20)12(3)19-17/h6-8,13,19-20H,9H2,1-5H3/t13-/m0/s1
InChIKeyNXZVMYJBXULDDO-ZDUSSCGKSA-N
XLogP3.36
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8898861
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7488836
(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571096
(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914962
(2,6-dichlorophenyl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571097
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914749
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
2-(4-methoxyphenyl)ethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571146
(2-methoxy-5-methylphenyl)methyl 2-aminobenzoate
CID 60730510
4-[(1R)-1-hydroxyethyl]-N-[(2-methoxyphenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 7930766
(2-methoxy-5-methylphenyl)methyl 4-aminobenzoate
CID 60730788

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7571104) is (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(C)cc1COC(=O)c1[nH]c(C)c([C@H](C)O)c1C.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NXZVMYJBXULDDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10-6-7-15(22-5)14(8-10)9-23-18(21)17-11(2)16(13(4)20)12(3)19-17/h6-8,13,19-20H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7571104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).