(2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide

C14H23N3O3 — CID 70475073

IUPAC(2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](/C=C/CC(N)=O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H23N3O3/c1-9(2)8-10(4-3-5-12(15)18)16-14(20)11-6-7-13(19)17-11/h3-4,9-11H,5-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)/b4-3+/t10-,11+/m1/s1
InChIKeySPADFWSKMQKQJJ-YHROSDCASA-N
MW281.36 g/mol
LogP0.23
Rot. Bonds7

About (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 70475073) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID70475073
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)C[C@@H](/C=C/CC(N)=O)NC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C14H23N3O3/c1-9(2)8-10(4-3-5-12(15)18)16-14(20)11-6-7-13(19)17-11/h3-4,9-11H,5-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)/b4-3+/t10-,11+/m1/s1
InChIKeySPADFWSKMQKQJJ-YHROSDCASA-N
XLogP0.23
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide (CID 70475073) is (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide is CC(C)C[C@@H](/C=C/CC(N)=O)NC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is SPADFWSKMQKQJJ-YHROSDCASA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)8-10(4-3-5-12(15)18)16-14(20)11-6-7-13(19)17-11/h3-4,9-11H,5-8H2,1-2H3,(H2,15,18)(H,16,20)(H,17,19)/b4-3+/t10-,11+/m1/s1.
What are the key properties of (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E,4S)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 70475073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).