ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate

C14H23N5O3 — CID 167899419

IUPACethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCCCNC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C14H23N5O3/c1-3-5-8-15-14(21)19-9-6-7-10(19)11-12(17-18-16-11)13(20)22-4-2/h10H,3-9H2,1-2H3,(H,15,21)(H,16,17,18)
InChIKeyUVEVYQHMAGVVQH-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.63
Rot. Bonds6

About ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate

ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate (PubChem CID 167899419) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
PubChem CID167899419
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Nameethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
SMILESCCCCNC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC
InChIInChI=1S/C14H23N5O3/c1-3-5-8-15-14(21)19-9-6-7-10(19)11-12(17-18-16-11)13(20)22-4-2/h10H,3-9H2,1-2H3,(H,15,21)(H,16,17,18)
InChIKeyUVEVYQHMAGVVQH-UHFFFAOYSA-N
XLogP1.63
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[1-[2-(3,5-dimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167926649
ethyl 5-[1-[4-(trifluoromethoxy)benzoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269521
ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166301101
ethyl 5-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269514
ethyl 5-[1-(6-oxaspiro[4.5]decane-9-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166269539
ethyl 5-[1-(2-cyclopropylethylsulfonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 167948593
ethyl 5-cycloheptyl-2H-triazole-4-carboxylate
CID 165488917
(2S)-2-[1-(2-amino-2-oxoethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]-N-butylpyrrolidine-1-carboxamide
CID 56953609
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-propylpyrrolidine-1-carboxamide
CID 95052097

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate (CID 167899419) is ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate is CCCCNC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC.
What is the InChIKey of ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
The InChIKey is UVEVYQHMAGVVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-5-8-15-14(21)19-9-6-7-10(19)11-12(17-18-16-11)13(20)22-4-2/h10H,3-9H2,1-2H3,(H,15,21)(H,16,17,18).
What are the key properties of ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate?
ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(butylcarbamoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 167899419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).