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

C11H16N4O3 — CID 43410218

IUPACmethyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CCn1cncn1
InChIInChI=1S/C11H16N4O3/c1-18-11(17)9-3-2-5-15(9)10(16)4-6-14-8-12-7-13-14/h7-9H,2-6H2,1H3
InChIKeyODVPLJZGLXWVIS-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.17
Rot. Bonds4

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

methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 43410218) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID43410218
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CCn1cncn1
InChIInChI=1S/C11H16N4O3/c1-18-11(17)9-3-2-5-15(9)10(16)4-6-14-8-12-7-13-14/h7-9H,2-6H2,1H3
InChIKeyODVPLJZGLXWVIS-UHFFFAOYSA-N
XLogP-0.17
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-methoxycarbonylpyrrolidin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483260
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119434511
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
1-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94630935
methyl 1-[2-(tetrazol-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 43410266
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
1-[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 98756572
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate (CID 43410218) is methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CCn1cncn1.
What is the InChIKey of methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ODVPLJZGLXWVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-18-11(17)9-3-2-5-15(9)10(16)4-6-14-8-12-7-13-14/h7-9H,2-6H2,1H3.
What are the key properties of methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).