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

C18H31NO5 — CID 90399707

IUPACmethyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC(C)C[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C18H31NO5/c1-5-6-7-13(2)8-14(12-23-3)9-17(21)19-11-15(20)10-16(19)18(22)24-4/h5,13-16,20H,1,6-12H2,2-4H3/t13?,14-,15-,16+/m1/s1
InChIKeyNCMAYSKTWBFSJV-VIYLOZMYSA-N
MW341.45 g/mol
LogP1.77
Rot. Bonds10

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

methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 90399707) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID90399707
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate
SMILESC=CCCC(C)C[C@@H](COC)CC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C18H31NO5/c1-5-6-7-13(2)8-14(12-23-3)9-17(21)19-11-15(20)10-16(19)18(22)24-4/h5,13-16,20H,1,6-12H2,2-4H3/t13?,14-,15-,16+/m1/s1
InChIKeyNCMAYSKTWBFSJV-VIYLOZMYSA-N
XLogP1.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate (CID 90399707) is methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate is C=CCCC(C)C[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)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is NCMAYSKTWBFSJV-VIYLOZMYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-5-6-7-13(2)8-14(12-23-3)9-17(21)19-11-15(20)10-16(19)18(22)24-4/h5,13-16,20H,1,6-12H2,2-4H3/t13?,14-,15-,16+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[(3R)-3-(methoxymethyl)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 1.77, 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)-5-methylnon-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90399707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).