ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate

C22H38N4O3 — CID 178018988

IUPACethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(c1cn(CCC2CCN(CC3(CO)CC3)CC2)nn1)C(C)(C)C
InChIInChI=1S/C22H38N4O3/c1-5-29-20(28)19(21(2,3)4)18-14-26(24-23-18)13-8-17-6-11-25(12-7-17)15-22(16-27)9-10-22/h14,17,19,27H,5-13,15-16H2,1-4H3
InChIKeyNGKYXJUEGILIKW-UHFFFAOYSA-N
MW406.57 g/mol
LogP2.85
Rot. Bonds9

About ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate

ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate (PubChem CID 178018988) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate
PubChem CID178018988
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Nameethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(c1cn(CCC2CCN(CC3(CO)CC3)CC2)nn1)C(C)(C)C
InChIInChI=1S/C22H38N4O3/c1-5-29-20(28)19(21(2,3)4)18-14-26(24-23-18)13-8-17-6-11-25(12-7-17)15-22(16-27)9-10-22/h14,17,19,27H,5-13,15-16H2,1-4H3
InChIKeyNGKYXJUEGILIKW-UHFFFAOYSA-N
XLogP2.85
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate (CID 178018988) is ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate is CCOC(=O)C(c1cn(CCC2CCN(CC3(CO)CC3)CC2)nn1)C(C)(C)C.
What is the InChIKey of ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate?
The InChIKey is NGKYXJUEGILIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-5-29-20(28)19(21(2,3)4)18-14-26(24-23-18)13-8-17-6-11-25(12-7-17)15-22(16-27)9-10-22/h14,17,19,27H,5-13,15-16H2,1-4H3.
What are the key properties of ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate?
ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate has a molecular weight of 406.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]triazol-4-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 178018988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).