ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate

C26H37NO4 — CID 11502817

IUPACethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate
SMILESCCCCCCCCc1cn([C@@H](Cc2ccccc2)C(=O)OC)c(C)c1C(=O)OCC
InChIInChI=1S/C26H37NO4/c1-5-7-8-9-10-14-17-22-19-27(20(3)24(22)26(29)31-6-2)23(25(28)30-4)18-21-15-12-11-13-16-21/h11-13,15-16,19,23H,5-10,14,17-18H2,1-4H3/t23-/m0/s1
InChIKeyOLMIZUJROVMLTQ-QHCPKHFHSA-N
MW427.59 g/mol
LogP5.83
Rot. Bonds13

About ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate

ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate (PubChem CID 11502817) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate
PubChem CID11502817
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Nameethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate
SMILESCCCCCCCCc1cn([C@@H](Cc2ccccc2)C(=O)OC)c(C)c1C(=O)OCC
InChIInChI=1S/C26H37NO4/c1-5-7-8-9-10-14-17-22-19-27(20(3)24(22)26(29)31-6-2)23(25(28)30-4)18-21-15-12-11-13-16-21/h11-13,15-16,19,23H,5-10,14,17-18H2,1-4H3/t23-/m0/s1
InChIKeyOLMIZUJROVMLTQ-QHCPKHFHSA-N
XLogP5.83
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
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methyl (2S)-2-(3-butyl-4-phenyl-2-sulfanylideneimidazol-1-yl)-3-phenylpropanoate
CID 56968999
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
ethyl 2-benzyl-7-hexyl-3-hydroxy-6-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-4-carboxylate
CID 101168475
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
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CID 102294335
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
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CID 20833938

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate (CID 11502817) is ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate is CCCCCCCCc1cn([C@@H](Cc2ccccc2)C(=O)OC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate?
The InChIKey is OLMIZUJROVMLTQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37NO4/c1-5-7-8-9-10-14-17-22-19-27(20(3)24(22)26(29)31-6-2)23(25(28)30-4)18-21-15-12-11-13-16-21/h11-13,15-16,19,23H,5-10,14,17-18H2,1-4H3/t23-/m0/s1.
What are the key properties of ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate?
ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-methyl-4-octylpyrrole-3-carboxylate is sourced from PubChem (CID 11502817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).