(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

C19H23NO4 — CID 71657818

IUPAC(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESCOC(=O)CC(C)(C)OC(=O)c1cccn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-14(15-9-6-5-7-10-15)20-12-8-11-16(20)18(22)24-19(2,3)13-17(21)23-4/h5-12,14H,13H2,1-4H3/t14-/m1/s1
InChIKeyMTNMEMAWHHUAQR-CQSZACIVSA-N
MW329.40 g/mol
LogP3.60
Rot. Bonds6

About (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (PubChem CID 71657818) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
PubChem CID71657818
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESCOC(=O)CC(C)(C)OC(=O)c1cccn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H23NO4/c1-14(15-9-6-5-7-10-15)20-12-8-11-16(20)18(22)24-19(2,3)13-17(21)23-4/h5-12,14H,13H2,1-4H3/t14-/m1/s1
InChIKeyMTNMEMAWHHUAQR-CQSZACIVSA-N
XLogP3.60
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
1-[(1R)-1-phenylethyl]pyrrole-2-carboxylic acid
CID 45480522
(2-methoxycarbonylphenyl) 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 123902718
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(4-methoxy-2-methyl-4-oxobutan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-3-methoxy-2-methyl-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-3-methoxy-2-methyl-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;[(2R)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 160731349
(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 141497439
2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373647
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)amino]-2-phenylacetate
CID 122135691
methyl 3-(aminomethyl)-4-methyl-3-phenylpentanoate
CID 66096815

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The IUPAC name of (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (CID 71657818) is (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.
What is the SMILES notation for (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The canonical SMILES for (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is COC(=O)CC(C)(C)OC(=O)c1cccn1[C@H](C)c1ccccc1.
What is the InChIKey of (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The InChIKey is MTNMEMAWHHUAQR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23NO4/c1-14(15-9-6-5-7-10-15)20-12-8-11-16(20)18(22)24-19(2,3)13-17(21)23-4/h5-12,14H,13H2,1-4H3/t14-/m1/s1.
What are the key properties of (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
(4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methyl-4-oxobutan-2-yl) 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71657818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).