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

C16H27NO5 — CID 90399653

IUPAC(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=CCCCC[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C16H27NO5/c1-3-4-5-6-7-12(11-22-2)8-15(19)17-10-13(18)9-14(17)16(20)21/h3,12-14,18H,1,4-11H2,2H3,(H,20,21)/t12-,13-,14+/m1/s1
InChIKeyFPHRMONMAJMYFM-MCIONIFRSA-N
MW313.39 g/mol
LogP1.43
Rot. Bonds10

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

(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90399653) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID90399653
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=CCCCC[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C16H27NO5/c1-3-4-5-6-7-12(11-22-2)8-15(19)17-10-13(18)9-14(17)16(20)21/h3,12-14,18H,1,4-11H2,2H3,(H,20,21)/t12-,13-,14+/m1/s1
InChIKeyFPHRMONMAJMYFM-MCIONIFRSA-N
XLogP1.43
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid (CID 90399653) is (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid is C=CCCCC[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)non-8-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FPHRMONMAJMYFM-MCIONIFRSA-N. The full InChI is InChI=1S/C16H27NO5/c1-3-4-5-6-7-12(11-22-2)8-15(19)17-10-13(18)9-14(17)16(20)21/h3,12-14,18H,1,4-11H2,2H3,(H,20,21)/t12-,13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)non-8-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 313.39 g/mol, XLogP of 1.43, 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)non-8-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90399653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).