(2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C13H23N3O2 — CID 56702803

IUPAC(2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)5-12(17)16-7-10(14)6-11(16)13(18)15-9(3)4/h5,9-11H,6-7,14H2,1-4H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyDVMYPNCXQVFFAG-MNOVXSKESA-N
MW253.35 g/mol
LogP0.41
Rot. Bonds3

About (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56702803) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56702803
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)=CC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C
InChIInChI=1S/C13H23N3O2/c1-8(2)5-12(17)16-7-10(14)6-11(16)13(18)15-9(3)4/h5,9-11H,6-7,14H2,1-4H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyDVMYPNCXQVFFAG-MNOVXSKESA-N
XLogP0.41
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56702803) is (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)=CC(=O)N1C[C@H](N)C[C@H]1C(=O)NC(C)C.
What is the InChIKey of (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is DVMYPNCXQVFFAG-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)5-12(17)16-7-10(14)6-11(16)13(18)15-9(3)4/h5,9-11H,6-7,14H2,1-4H3,(H,15,18)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(3-methylbut-2-enoyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56702803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).