1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C13H23N3O3 — CID 68763177

IUPAC1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCCC1C(N)=O)C(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-8(17)15-10(13(2,3)4)12(19)16-7-5-6-9(16)11(14)18/h9-10H,5-7H2,1-4H3,(H2,14,18)(H,15,17)/t9?,10-/m1/s1
InChIKeyLACKATSSGLLQSX-QVDQXJPCSA-N
MW269.34 g/mol
LogP0.01
Rot. Bonds3

About 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 68763177) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID68763177
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCCC1C(N)=O)C(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-8(17)15-10(13(2,3)4)12(19)16-7-5-6-9(16)11(14)18/h9-10H,5-7H2,1-4H3,(H2,14,18)(H,15,17)/t9?,10-/m1/s1
InChIKeyLACKATSSGLLQSX-QVDQXJPCSA-N
XLogP0.01
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 68763177) is 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCCC1C(N)=O)C(C)(C)C.
What is the InChIKey of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LACKATSSGLLQSX-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-8(17)15-10(13(2,3)4)12(19)16-7-5-6-9(16)11(14)18/h9-10H,5-7H2,1-4H3,(H2,14,18)(H,15,17)/t9?,10-/m1/s1.
What are the key properties of 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 269.34 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68763177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).