ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate

C21H28N2O3 — CID 94082909

IUPACethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)NC[C@H](C)c2ccccc2)c1C
InChIInChI=1S/C21H28N2O3/c1-5-26-21(25)20-15(3)18(16(4)23-20)11-12-19(24)22-13-14(2)17-9-7-6-8-10-17/h6-10,14,23H,5,11-13H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyAHBCWPQJDULCQZ-AWEZNQCLSA-N
MW356.47 g/mol
LogP3.66
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 94082909) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
PubChem CID94082909
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CCC(=O)NC[C@H](C)c2ccccc2)c1C
InChIInChI=1S/C21H28N2O3/c1-5-26-21(25)20-15(3)18(16(4)23-20)11-12-19(24)22-13-14(2)17-9-7-6-8-10-17/h6-10,14,23H,5,11-13H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeyAHBCWPQJDULCQZ-AWEZNQCLSA-N
XLogP3.66
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-dimethyl-4-[3-oxo-3-(2-phenylpropylamino)propyl]-1H-pyrrole-2-carboxylate
CID 50804186
4-O-ethyl 2-O-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634348
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53059285
ethyl 4-[3-(2,6-dimethylanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50804125
ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate
CID 95074934
2-ethoxy-N-(2-phenylpropyl)acetamide
CID 60637427
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
3-(4-methylphenyl)-N-(2-phenylpropyl)propanamide
CID 133229339
ethyl 4-[3-(2,5-difluoroanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803779
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-phenylazanium
CID 6942339

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate (CID 94082909) is ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)NC[C@H](C)c2ccccc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate?
The InChIKey is AHBCWPQJDULCQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-26-21(25)20-15(3)18(16(4)23-20)11-12-19(24)22-13-14(2)17-9-7-6-8-10-17/h6-10,14,23H,5,11-13H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94082909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).