3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide

C18H25N3O2 — CID 75395237

IUPAC3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(/C=C/CC(=O)NC2CCN(C(N)=O)C2)cc1
InChIInChI=1S/C18H25N3O2/c1-13(2)15-8-6-14(7-9-15)4-3-5-17(22)20-16-10-11-21(12-16)18(19)23/h3-4,6-9,13,16H,5,10-12H2,1-2H3,(H2,19,23)(H,20,22)/b4-3+
InChIKeyWUHSHEBLZJAONX-ONEGZZNKSA-N
MW315.42 g/mol
LogP2.48
Rot. Bonds5

About 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide

3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 75395237) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide
PubChem CID75395237
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(/C=C/CC(=O)NC2CCN(C(N)=O)C2)cc1
InChIInChI=1S/C18H25N3O2/c1-13(2)15-8-6-14(7-9-15)4-3-5-17(22)20-16-10-11-21(12-16)18(19)23/h3-4,6-9,13,16H,5,10-12H2,1-2H3,(H2,19,23)(H,20,22)/b4-3+
InChIKeyWUHSHEBLZJAONX-ONEGZZNKSA-N
XLogP2.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide (CID 75395237) is 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide is CC(C)c1ccc(/C=C/CC(=O)NC2CCN(C(N)=O)C2)cc1.
What is the InChIKey of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is WUHSHEBLZJAONX-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(2)15-8-6-14(7-9-15)4-3-5-17(22)20-16-10-11-21(12-16)18(19)23/h3-4,6-9,13,16H,5,10-12H2,1-2H3,(H2,19,23)(H,20,22)/b4-3+.
What are the key properties of 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide?
3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(4-propan-2-ylphenyl)but-3-enoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 75395237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).