but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C18H25N5O2 — CID 153347205

IUPACbut-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESC=CCC.Cn1nnc2cc(CNC(=O)[C@@H]3CCCN3C=O)ccc21
InChIInChI=1S/C14H17N5O2.C4H8/c1-18-12-5-4-10(7-11(12)16-17-18)8-15-14(21)13-3-2-6-19(13)9-20;1-3-4-2/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,15,21);3H,1,4H2,2H3/t13-;/m0./s1
InChIKeyVPXRJMYUFMNMES-ZOWNYOTGSA-N
MW343.43 g/mol
LogP1.79
Rot. Bonds5

About but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 153347205) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Namebut-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID153347205
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Namebut-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESC=CCC.Cn1nnc2cc(CNC(=O)[C@@H]3CCCN3C=O)ccc21
InChIInChI=1S/C14H17N5O2.C4H8/c1-18-12-5-4-10(7-11(12)16-17-18)8-15-14(21)13-3-2-6-19(13)9-20;1-3-4-2/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,15,21);3H,1,4H2,2H3/t13-;/m0./s1
InChIKeyVPXRJMYUFMNMES-ZOWNYOTGSA-N
XLogP1.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide
CID 139554250
1-formyl-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146357979
1-hydroxy-N-[(1-methylindazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 166139569
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
CID 163882391
1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163646
(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 167175911
1-[2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553572
(2S,4R)-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-4-[(2-fluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139554196
5-ethyl-1-methylbenzotriazole
CID 20678691
1-[2-amino-5-(2-azabicyclo[3.1.0]hexan-2-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553960
2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid
CID 122127016
1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163386

Frequently Asked Questions

What is the IUPAC name of but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 153347205) is but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is C=CCC.Cn1nnc2cc(CNC(=O)[C@@H]3CCCN3C=O)ccc21.
What is the InChIKey of but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VPXRJMYUFMNMES-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17N5O2.C4H8/c1-18-12-5-4-10(7-11(12)16-17-18)8-15-14(21)13-3-2-6-19(13)9-20;1-3-4-2/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,15,21);3H,1,4H2,2H3/t13-;/m0./s1.
What are the key properties of but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(2S)-1-formyl-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153347205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).