methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

C11H18N4O3 — CID 103126607

IUPACmethyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(C)O)c1C1CCCN1
InChIInChI=1S/C11H18N4O3/c1-7(16)6-15-10(8-4-3-5-12-8)9(13-14-15)11(17)18-2/h7-8,12,16H,3-6H2,1-2H3
InChIKeySIPVZZDORHWPED-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.13
Rot. Bonds4

About methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126607) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126607
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(C)O)c1C1CCCN1
InChIInChI=1S/C11H18N4O3/c1-7(16)6-15-10(8-4-3-5-12-8)9(13-14-15)11(17)18-2/h7-8,12,16H,3-6H2,1-2H3
InChIKeySIPVZZDORHWPED-UHFFFAOYSA-N
XLogP-0.13
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126651
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126874
methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126798
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126719
methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126600
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126857
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049
methyl 1-(3-amino-3-oxopropyl)-5-piperidin-4-yltriazole-4-carboxylate
CID 103123641
methyl 1-(3-hydroxy-2-methylpropyl)-5-propan-2-yltriazole-4-carboxylate
CID 102643877

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126607) is methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CC(C)O)c1C1CCCN1.
What is the InChIKey of methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is SIPVZZDORHWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(16)6-15-10(8-4-3-5-12-8)9(13-14-15)11(17)18-2/h7-8,12,16H,3-6H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).