tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C20H33N5O4 — CID 134161790

IUPACtert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOCc1cn(C2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)nn1
InChIInChI=1S/C20H33N5O4/c1-20(2,3)29-19(27)23-8-5-15(6-9-23)11-18(26)24-10-7-17(13-24)25-12-16(14-28-4)21-22-25/h12,15,17H,5-11,13-14H2,1-4H3
InChIKeyQPDISGNORKMUIC-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 134161790) has the molecular formula C20H33N5O4 and a molecular weight of 407.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID134161790
Molecular FormulaC20H33N5O4
Molecular Weight407.52 g/mol
Exact Mass407.25
IUPAC Nametert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOCc1cn(C2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)nn1
InChIInChI=1S/C20H33N5O4/c1-20(2,3)29-19(27)23-8-5-15(6-9-23)11-18(26)24-10-7-17(13-24)25-12-16(14-28-4)21-22-25/h12,15,17H,5-11,13-14H2,1-4H3
InChIKeyQPDISGNORKMUIC-UHFFFAOYSA-N
XLogP2.24
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126853764
3-[4-(methoxymethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 134161321
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120
tert-butyl 3-(4-bromotriazol-1-yl)piperidine-1-carboxylate
CID 172993540
tert-butyl 3-(triazol-1-yl)pyrrolidine-1-carboxylate
CID 19005932
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 134161790) is tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is COCc1cn(C2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C2)nn1.
What is the InChIKey of tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is QPDISGNORKMUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4/c1-20(2,3)29-19(27)23-8-5-15(6-9-23)11-18(26)24-10-7-17(13-24)25-12-16(14-28-4)21-22-25/h12,15,17H,5-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 407.52 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[4-(methoxymethyl)triazol-1-yl]pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134161790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).