1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene

C22H33N3O3 — CID 170584258

IUPAC1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene
SMILESC#Cc1ccc(CCOC)cc1.CC(C)(C)C(N)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C11H21N3O2.C11H12O/c1-11(2,3)8(12)10(16)14-6-4-5-7(14)9(13)15;1-3-10-4-6-11(7-5-10)8-9-12-2/h7-8H,4-6,12H2,1-3H3,(H2,13,15);1,4-7H,8-9H2,2H3
InChIKeyDBOQAKJILZZZJH-UHFFFAOYSA-N
MW387.52 g/mol
LogP1.69
Rot. Bonds5

About 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene

1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene (PubChem CID 170584258) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene
PubChem CID170584258
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene
SMILESC#Cc1ccc(CCOC)cc1.CC(C)(C)C(N)C(=O)N1CCCC1C(N)=O
InChIInChI=1S/C11H21N3O2.C11H12O/c1-11(2,3)8(12)10(16)14-6-4-5-7(14)9(13)15;1-3-10-4-6-11(7-5-10)8-9-12-2/h7-8H,4-6,12H2,1-3H3,(H2,13,15);1,4-7H,8-9H2,2H3
InChIKeyDBOQAKJILZZZJH-UHFFFAOYSA-N
XLogP1.69
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene (CID 170584258) is 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene is C#Cc1ccc(CCOC)cc1.CC(C)(C)C(N)C(=O)N1CCCC1C(N)=O.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene?
The InChIKey is DBOQAKJILZZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2.C11H12O/c1-11(2,3)8(12)10(16)14-6-4-5-7(14)9(13)15;1-3-10-4-6-11(7-5-10)8-9-12-2/h7-8H,4-6,12H2,1-3H3,(H2,13,15);1,4-7H,8-9H2,2H3.
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene?
1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene has a molecular weight of 387.52 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;1-ethynyl-4-(2-methoxyethyl)benzene is sourced from PubChem (CID 170584258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).