1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide

C15H17N3O2 — CID 60822366

IUPAC1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
SMILESNCC#Cc1cccc(C(=O)N2CCCC2C(N)=O)c1
InChIInChI=1S/C15H17N3O2/c16-8-2-5-11-4-1-6-12(10-11)15(20)18-9-3-7-13(18)14(17)19/h1,4,6,10,13H,3,7-9,16H2,(H2,17,19)
InChIKeyPESHVVYDMDNXLB-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.09
Rot. Bonds2

About 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide

1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 60822366) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
PubChem CID60822366
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
SMILESNCC#Cc1cccc(C(=O)N2CCCC2C(N)=O)c1
InChIInChI=1S/C15H17N3O2/c16-8-2-5-11-4-1-6-12(10-11)15(20)18-9-3-7-13(18)14(17)19/h1,4,6,10,13H,3,7-9,16H2,(H2,17,19)
InChIKeyPESHVVYDMDNXLB-UHFFFAOYSA-N
XLogP0.09
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 65324734
[3-(3-aminoprop-1-ynyl)phenyl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114594692
1-[2-(aminomethyl)pyridine-4-carbonyl]pyrrolidine-2-carboxamide
CID 113277721
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide (CID 60822366) is 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide is NCC#Cc1cccc(C(=O)N2CCCC2C(N)=O)c1.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is PESHVVYDMDNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c16-8-2-5-11-4-1-6-12(10-11)15(20)18-9-3-7-13(18)14(17)19/h1,4,6,10,13H,3,7-9,16H2,(H2,17,19).
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide?
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 271.32 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60822366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).