methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

C14H23N5O2 — CID 120856444

IUPACmethyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(CC3CCCNC3)C2)nn1
InChIInChI=1S/C14H23N5O2/c1-21-14(20)13-10-19(17-16-13)12-4-6-18(9-12)8-11-3-2-5-15-7-11/h10-12,15H,2-9H2,1H3
InChIKeyHTUPKMLOVUYWIG-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.31
Rot. Bonds4

About methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 120856444) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID120856444
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Namemethyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(CC3CCCNC3)C2)nn1
InChIInChI=1S/C14H23N5O2/c1-21-14(20)13-10-19(17-16-13)12-4-6-18(9-12)8-11-3-2-5-15-7-11/h10-12,15H,2-9H2,1H3
InChIKeyHTUPKMLOVUYWIG-UHFFFAOYSA-N
XLogP0.31
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
CID 97297705
1-[1-(2-piperidin-3-ylacetyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312328
methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 100909596
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 124890750
1-(1-piperidin-3-yltriazol-4-yl)ethanone
CID 164663675
3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]piperidine
CID 63169624
methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate
CID 75456867
3-methyl-1-(piperidin-3-ylmethyl)piperidin-4-ol;hydrochloride
CID 120848616
methyl 1-(piperidin-4-ylmethyl)triazole-4-carboxylate
CID 115034482
1-[[(3R)-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 177096923
1-cyclopropyl-3-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]urea
CID 120849812

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 120856444) is methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN(CC3CCCNC3)C2)nn1.
What is the InChIKey of methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is HTUPKMLOVUYWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-21-14(20)13-10-19(17-16-13)12-4-6-18(9-12)8-11-3-2-5-15-7-11/h10-12,15H,2-9H2,1H3.
What are the key properties of methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 120856444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).