(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide

C14H25NO5 — CID 139260459

IUPAC(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
SMILESCON(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)/C=C/C(C)C
InChIInChI=1S/C14H25NO5/c1-9(2)7-8-10(16)11-12(13(17)15(5)18-6)20-14(3,4)19-11/h7-12,16H,1-6H3/b8-7+/t10-,11+,12-/m1/s1
InChIKeyTYLJUXFZIYXXBA-FPRQQXHMSA-N
MW287.36 g/mol
LogP1.10
Rot. Bonds5

About (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide

(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide (PubChem CID 139260459) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
PubChem CID139260459
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
SMILESCON(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)/C=C/C(C)C
InChIInChI=1S/C14H25NO5/c1-9(2)7-8-10(16)11-12(13(17)15(5)18-6)20-14(3,4)19-11/h7-12,16H,1-6H3/b8-7+/t10-,11+,12-/m1/s1
InChIKeyTYLJUXFZIYXXBA-FPRQQXHMSA-N
XLogP1.10
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 164675424
(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide
CID 46196948
N-methoxy-N,3-dimethyloxirane-2-carboxamide
CID 71435783
(E)-1-[(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpent-2-en-1-one
CID 139260466
methyl (E,4S)-4-hydroxy-4-[(4S,5S)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 24773654
(4R,5R)-5-[(R)-1,3-dithian-2-yl(methoxy)methyl]-N,N,2,2-tetramethyl-1,3-dioxolane-4-carboxamide
CID 139260468
trans-(1R,2R)-2-ethenyl-N-methoxy-N,2-dimethylcyclopropane-1-carboxamide
CID 11298196
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
(E)-3-(dimethylamino)-1-[(4R,5R)-5-[(E)-3-(dimethylamino)prop-2-enoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 54754006
(E)-1-(3,3-dimethyloxiran-2-yl)-4-methylpent-2-en-1-one
CID 13288666
2-(2,2-dimethyl-1,3-dioxan-5-yl)-N-methoxy-N-methylpropanamide
CID 166447412

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide (CID 139260459) is (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide is CON(C)C(=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)/C=C/C(C)C.
What is the InChIKey of (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
The InChIKey is TYLJUXFZIYXXBA-FPRQQXHMSA-N. The full InChI is InChI=1S/C14H25NO5/c1-9(2)7-8-10(16)11-12(13(17)15(5)18-6)20-14(3,4)19-11/h7-12,16H,1-6H3/b8-7+/t10-,11+,12-/m1/s1.
What are the key properties of (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 139260459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).