methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate

C9H13N5O3 — CID 110484841

IUPACmethyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1n[nH]nc1N
InChIInChI=1S/C9H13N5O3/c1-17-9(16)5-3-2-4-14(5)8(15)6-7(10)12-13-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13)
InChIKeyCSFNPHRMXAZPRO-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.84
Rot. Bonds2

About methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 110484841) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID110484841
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Namemethyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1n[nH]nc1N
InChIInChI=1S/C9H13N5O3/c1-17-9(16)5-3-2-4-14(5)8(15)6-7(10)12-13-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13)
InChIKeyCSFNPHRMXAZPRO-UHFFFAOYSA-N
XLogP-0.84
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4-amino-5-propyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxylate
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methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)pyrrolidine-2-carboxylate
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methyl 1-(1,3-thiazole-2-carbonyl)pyrrolidine-2-carboxylate
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methyl 1-(1H-imidazole-5-carbonyl)pyrrolidine-2-carboxylate
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CID 102705020
methyl 1-(4-amino-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 61107734
methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 139728189
methyl 1-[1-(2-aminoethyl)imidazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 107496963
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl 1-(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)piperidine-2-carboxylate
CID 115535693
methyl (2R)-1-(4-ethylthiadiazole-5-carbonyl)piperidine-2-carboxylate
CID 79833093

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate (CID 110484841) is methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1n[nH]nc1N.
What is the InChIKey of methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is CSFNPHRMXAZPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c1-17-9(16)5-3-2-4-14(5)8(15)6-7(10)12-13-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13).
What are the key properties of methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 239.23 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-amino-2H-triazole-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 110484841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).