ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate

C20H26N4O5 — CID 42821959

IUPACethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)NC(=O)c2cc(-c3cccn3C)on2)CC1
InChIInChI=1S/C20H26N4O5/c1-4-28-20(27)14-7-10-24(11-8-14)19(26)13(2)21-18(25)15-12-17(29-22-15)16-6-5-9-23(16)3/h5-6,9,12-14H,4,7-8,10-11H2,1-3H3,(H,21,25)
InChIKeyQWWDFTWSASZSKY-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.60
Rot. Bonds6

About ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 42821959) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID42821959
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)NC(=O)c2cc(-c3cccn3C)on2)CC1
InChIInChI=1S/C20H26N4O5/c1-4-28-20(27)14-7-10-24(11-8-14)19(26)13(2)21-18(25)15-12-17(29-22-15)16-6-5-9-23(16)3/h5-6,9,12-14H,4,7-8,10-11H2,1-3H3,(H,21,25)
InChIKeyQWWDFTWSASZSKY-UHFFFAOYSA-N
XLogP1.60
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate (CID 42821959) is ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)NC(=O)c2cc(-c3cccn3C)on2)CC1.
What is the InChIKey of ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is QWWDFTWSASZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-4-28-20(27)14-7-10-24(11-8-14)19(26)13(2)21-18(25)15-12-17(29-22-15)16-6-5-9-23(16)3/h5-6,9,12-14H,4,7-8,10-11H2,1-3H3,(H,21,25).
What are the key properties of ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-(1-methylpyrrol-2-yl)-1,2-oxazole-3-carbonyl]amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42821959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).