1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide

C21H29N3O2 — CID 170613098

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O2/c1-5-7-15-9-11-16(12-10-15)14-23-19(25)17-8-6-13-24(17)20(26)18(22)21(2,3)4/h9-12,17-18H,6,8,13-14,22H2,1-4H3,(H,23,25)
InChIKeyXMZHTIYHENYKJN-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.04
Rot. Bonds4

About 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 170613098) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID170613098
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)C)cc1
InChIInChI=1S/C21H29N3O2/c1-5-7-15-9-11-16(12-10-15)14-23-19(25)17-8-6-13-24(17)20(26)18(22)21(2,3)4/h9-12,17-18H,6,8,13-14,22H2,1-4H3,(H,23,25)
InChIKeyXMZHTIYHENYKJN-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide (CID 170613098) is 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide is CC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C)(C)C)cc1.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XMZHTIYHENYKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-5-7-15-9-11-16(12-10-15)14-23-19(25)17-8-6-13-24(17)20(26)18(22)21(2,3)4/h9-12,17-18H,6,8,13-14,22H2,1-4H3,(H,23,25).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170613098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).