[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H25NO6 — CID 2708773

IUPAC[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2[nH]c(C)c([C@@H](C)O)c2C)c(OC)c1
InChIInChI=1S/C20H25NO6/c1-10-17(12(3)22)11(2)21-18(10)20(24)27-13(4)19(23)15-8-7-14(25-5)9-16(15)26-6/h7-9,12-13,21-22H,1-6H3/t12-,13+/m1/s1
InChIKeyZFRNREKXTAQMID-OLZOCXBDSA-N
MW375.42 g/mol
LogP3.13
Rot. Bonds7

About [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2708773) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2708773
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2[nH]c(C)c([C@@H](C)O)c2C)c(OC)c1
InChIInChI=1S/C20H25NO6/c1-10-17(12(3)22)11(2)21-18(10)20(24)27-13(4)19(23)15-8-7-14(25-5)9-16(15)26-6/h7-9,12-13,21-22H,1-6H3/t12-,13+/m1/s1
InChIKeyZFRNREKXTAQMID-OLZOCXBDSA-N
XLogP3.13
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7488836
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663338
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663368
methyl 5-[(2S)-2-(3-methoxynaphthalene-2-carbonyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7376933
2-(4-methoxyphenyl)ethyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571146
4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16541323
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663361
(2-methoxy-5-methylphenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571104
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560698
(7-methoxy-2-oxochromen-4-yl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914962
methyl 5-[2-(2-methoxy-4-methylsulfanylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525095
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560367

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2708773) is [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2[nH]c(C)c([C@@H](C)O)c2C)c(OC)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZFRNREKXTAQMID-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H25NO6/c1-10-17(12(3)22)11(2)21-18(10)20(24)27-13(4)19(23)15-8-7-14(25-5)9-16(15)26-6/h7-9,12-13,21-22H,1-6H3/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethoxyphenyl)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2708773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).