(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide

C15H25N3O3 — CID 163918410

IUPAC(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide
SMILESC=C[C@H](NC(=O)CC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C15H25N3O3/c1-5-10(17-12(19)9-15(2,3)4)14(21)18-8-6-7-11(18)13(16)20/h5,10-11H,1,6-9H2,2-4H3,(H2,16,20)(H,17,19)/t10-,11-/m0/s1
InChIKeyQYHNXYQTNWGMKD-QWRGUYRKSA-N
MW295.38 g/mol
LogP0.57
Rot. Bonds5

About (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide (PubChem CID 163918410) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide
PubChem CID163918410
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide
SMILESC=C[C@H](NC(=O)CC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C15H25N3O3/c1-5-10(17-12(19)9-15(2,3)4)14(21)18-8-6-7-11(18)13(16)20/h5,10-11H,1,6-9H2,2-4H3,(H2,16,20)(H,17,19)/t10-,11-/m0/s1
InChIKeyQYHNXYQTNWGMKD-QWRGUYRKSA-N
XLogP0.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-oxo-4-prop-2-enylpyrrolidin-1-yl)butanamide
CID 9877748
N-[(E)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 44386090
(2S)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354462
(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354463
(2S,3S)-N-(2-amino-2-oxoethyl)-1-(3,3-dimethylbutanoyl)-N-methyl-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865820
N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 174317879
5-oxo-1-propan-2-yl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 15991840
(2S)-1-acetyl-N,3,3-trimethylpyrrolidine-2-carboxamide
CID 10512171
(2R,4S)-4-fluoro-N-pent-4-en-2-ylpyrrolidine-2-carboxamide
CID 120469628
(2R,4S)-4-fluoro-N,N-bis(prop-2-enyl)pyrrolidine-2-carboxamide
CID 120607745
(2S,4R)-N-but-3-en-2-yl-4-fluoropyrrolidine-2-carboxamide
CID 130758012
(2R,4S)-N-but-3-en-2-yl-4-fluoropyrrolidine-2-carboxamide
CID 130835191

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide (CID 163918410) is (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide is C=C[C@H](NC(=O)CC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is QYHNXYQTNWGMKD-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-10(17-12(19)9-15(2,3)4)14(21)18-8-6-7-11(18)13(16)20/h5,10-11H,1,6-9H2,2-4H3,(H2,16,20)(H,17,19)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 295.38 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(3,3-dimethylbutanoylamino)but-3-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163918410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).