methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate

C17H29NO5 — CID 90399723

IUPACmethyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCC[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C17H29NO5/c1-4-5-6-7-8-13(12-22-2)9-16(20)18-11-14(19)10-15(18)17(21)23-3/h4,13-15,19H,1,5-12H2,2-3H3/t13-,14-,15+/m1/s1
InChIKeyITWFFTYODMUMCK-KFWWJZLASA-N
MW327.42 g/mol
LogP1.52
Rot. Bonds10

About methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 90399723) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID90399723
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCCC[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C17H29NO5/c1-4-5-6-7-8-13(12-22-2)9-16(20)18-11-14(19)10-15(18)17(21)23-3/h4,13-15,19H,1,5-12H2,2-3H3/t13-,14-,15+/m1/s1
InChIKeyITWFFTYODMUMCK-KFWWJZLASA-N
XLogP1.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate (CID 90399723) is methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate is C=CCCCC[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is ITWFFTYODMUMCK-KFWWJZLASA-N. The full InChI is InChI=1S/C17H29NO5/c1-4-5-6-7-8-13(12-22-2)9-16(20)18-11-14(19)10-15(18)17(21)23-3/h4,13-15,19H,1,5-12H2,2-3H3/t13-,14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90399723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).