ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate

C21H38N2O4 — CID 42698996

IUPACethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(C(=O)CC(C)(C)C)C(C)CC)CC1
InChIInChI=1S/C21H38N2O4/c1-7-16(3)23(19(25)15-21(4,5)6)14-11-18(24)22-12-9-17(10-13-22)20(26)27-8-2/h16-17H,7-15H2,1-6H3
InChIKeyARGBQFHWYBGEDL-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.24
Rot. Bonds8

About ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate (PubChem CID 42698996) has the molecular formula C21H38N2O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate
PubChem CID42698996
Molecular FormulaC21H38N2O4
Molecular Weight382.55 g/mol
Exact Mass382.28
IUPAC Nameethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCN(C(=O)CC(C)(C)C)C(C)CC)CC1
InChIInChI=1S/C21H38N2O4/c1-7-16(3)23(19(25)15-21(4,5)6)14-11-18(24)22-12-9-17(10-13-22)20(26)27-8-2/h16-17H,7-15H2,1-6H3
InChIKeyARGBQFHWYBGEDL-UHFFFAOYSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(dimethylamino)propanoyl]piperidine-4-carboxylate
CID 170985512
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CID 7412423
ethyl 1-(3-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 64685754
ethyl 1-[3-[2-methylpropanoyl(1-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42703172
ethyl 1-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyl]piperidine-4-carboxylate
CID 110838688
ethyl 1-[2-(tert-butylamino)acetyl]piperidine-4-carboxylate
CID 47010749
ethyl 1-(3-methoxypropanoyl)piperidine-4-carboxylate
CID 62590796
ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020
ethyl 1-(5-bromopentanoyl)piperidine-4-carboxylate
CID 114014584
ethyl 1-(3,3,4-trimethylpent-1-en-2-yl)piperidine-4-carboxylate
CID 129182710

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate (CID 42698996) is ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCN(C(=O)CC(C)(C)C)C(C)CC)CC1.
What is the InChIKey of ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is ARGBQFHWYBGEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4/c1-7-16(3)23(19(25)15-21(4,5)6)14-11-18(24)22-12-9-17(10-13-22)20(26)27-8-2/h16-17H,7-15H2,1-6H3.
What are the key properties of ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 382.55 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42698996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).