methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate

C21H34N2O8 — CID 69060016

IUPACmethyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(NC(=O)[C@H](OC)[C@@H]2OC(C)(C)O[C@H](C=CC(C)(C)C)[C@H]2O)C(=O)N1
InChIInChI=1S/C21H34N2O8/c1-20(2,3)9-8-13-14(24)15(31-21(4,5)30-13)16(28-6)18(26)22-11-10-12(19(27)29-7)23-17(11)25/h8-9,11-16,24H,10H2,1-7H3,(H,22,26)(H,23,25)/t11?,12?,13-,14-,15-,16-/m1/s1
InChIKeyPEDSQQDMWUTSOD-XJIVYGFWSA-N
MW442.51 g/mol
LogP0.03
Rot. Bonds6

About methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate

methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate (PubChem CID 69060016) has the molecular formula C21H34N2O8 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate
PubChem CID69060016
Molecular FormulaC21H34N2O8
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Namemethyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(NC(=O)[C@H](OC)[C@@H]2OC(C)(C)O[C@H](C=CC(C)(C)C)[C@H]2O)C(=O)N1
InChIInChI=1S/C21H34N2O8/c1-20(2,3)9-8-13-14(24)15(31-21(4,5)30-13)16(28-6)18(26)22-11-10-12(19(27)29-7)23-17(11)25/h8-9,11-16,24H,10H2,1-7H3,(H,22,26)(H,23,25)/t11?,12?,13-,14-,15-,16-/m1/s1
InChIKeyPEDSQQDMWUTSOD-XJIVYGFWSA-N
XLogP0.03
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate (CID 69060016) is methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CC(NC(=O)[C@H](OC)[C@@H]2OC(C)(C)O[C@H](C=CC(C)(C)C)[C@H]2O)C(=O)N1.
What is the InChIKey of methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is PEDSQQDMWUTSOD-XJIVYGFWSA-N. The full InChI is InChI=1S/C21H34N2O8/c1-20(2,3)9-8-13-14(24)15(31-21(4,5)30-13)16(28-6)18(26)22-11-10-12(19(27)29-7)23-17(11)25/h8-9,11-16,24H,10H2,1-7H3,(H,22,26)(H,23,25)/t11?,12?,13-,14-,15-,16-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate?
methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 69060016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).