(2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid

C15H25NO4 — CID 137348255

IUPAC(2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid
SMILESC=CCCCCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyAGAQQODVIZZKQQ-KGLIPLIRSA-N
MW283.37 g/mol
LogP2.21
Rot. Bonds9

About (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid (PubChem CID 137348255) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid
PubChem CID137348255
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name(2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid
SMILESC=CCCCCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1
InChIInChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyAGAQQODVIZZKQQ-KGLIPLIRSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-1-acetyl-4-(hexyloxy)-L-proline
CID 137348257
l-Proline, N-methoxycarbonyl-, undec-10-enyl ester
CID 6422730
1-O-tert-butyl 2-O-methyl (2S)-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 14776686
(2S)-4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid
CID 24962587
(2S)-1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 24962588
4-hydroxy-1-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]pyrrolidine-2-carboxylic acid
CID 24962950
4-hydroxy-1-[(5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid
CID 24962951
1-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 24962952
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 58021896
methyl (2S,4S)-4-hydroxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carboxylate
CID 58275613
1-Docosa-4,7,10,13,16,19-hexaenoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 66690874
4-hydroxy-1-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidine-2-carboxylic acid
CID 66695371

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid (CID 137348255) is (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid is C=CCCCCCCO[C@@H]1C[C@@H](C(=O)O)N(C(C)=O)C1.
What is the InChIKey of (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid?
The InChIKey is AGAQQODVIZZKQQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-oct-7-enoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137348255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).