methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate

C11H16N4O3 — CID 112733819

IUPACmethyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C)n2cncn2)C1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-4-3-9(5-14)11(17)18-2/h6-9H,3-5H2,1-2H3
InChIKeyJKFJOAVFFZTNSL-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.14
Rot. Bonds3

About methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate

methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate (PubChem CID 112733819) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
PubChem CID112733819
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(C)n2cncn2)C1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-4-3-9(5-14)11(17)18-2/h6-9H,3-5H2,1-2H3
InChIKeyJKFJOAVFFZTNSL-UHFFFAOYSA-N
XLogP-0.14
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 81482925
(2S)-1-[(2R)-2-methylmorpholin-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94000206
2-methyl-2-[1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 83198639
(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 114085472
1-(3-pyrrolidin-2-ylpiperidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 60978671
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate (CID 112733819) is methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)C(C)n2cncn2)C1.
What is the InChIKey of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
The InChIKey is JKFJOAVFFZTNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-4-3-9(5-14)11(17)18-2/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).