(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid

C17H29NO5 — CID 90399691

IUPAC(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=CCCC(C)C[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C17H29NO5/c1-4-5-6-12(2)7-13(11-23-3)8-16(20)18-10-14(19)9-15(18)17(21)22/h4,12-15,19H,1,5-11H2,2-3H3,(H,21,22)/t12?,13-,14-,15+/m1/s1
InChIKeyLHHKWIPJJXHLMB-NUDNTCICSA-N
MW327.42 g/mol
LogP1.68
Rot. Bonds10

About (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90399691) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID90399691
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=CCCC(C)C[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C17H29NO5/c1-4-5-6-12(2)7-13(11-23-3)8-16(20)18-10-14(19)9-15(18)17(21)22/h4,12-15,19H,1,5-11H2,2-3H3,(H,21,22)/t12?,13-,14-,15+/m1/s1
InChIKeyLHHKWIPJJXHLMB-NUDNTCICSA-N
XLogP1.68
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid (CID 90399691) is (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid is C=CCCC(C)C[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LHHKWIPJJXHLMB-NUDNTCICSA-N. The full InChI is InChI=1S/C17H29NO5/c1-4-5-6-12(2)7-13(11-23-3)8-16(20)18-10-14(19)9-15(18)17(21)22/h4,12-15,19H,1,5-11H2,2-3H3,(H,21,22)/t12?,13-,14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).