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

C11H19NO5 — CID 164675424

IUPAC(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
SMILESC=C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)OC
InChIInChI=1S/C11H19NO5/c1-6-7(13)8-9(10(14)12(4)15-5)17-11(2,3)16-8/h6-9,13H,1H2,2-5H3/t7-,8+,9-/m0/s1
InChIKeyXMTFTNQCEBDLAQ-YIZRAAEISA-N
MW245.27 g/mol
LogP0.07
Rot. Bonds4

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

(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide (PubChem CID 164675424) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
PubChem CID164675424
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
SMILESC=C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)OC
InChIInChI=1S/C11H19NO5/c1-6-7(13)8-9(10(14)12(4)15-5)17-11(2,3)16-8/h6-9,13H,1H2,2-5H3/t7-,8+,9-/m0/s1
InChIKeyXMTFTNQCEBDLAQ-YIZRAAEISA-N
XLogP0.07
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.07
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

(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 139260459
(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide
CID 46196948
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369
N-methoxy-N,3-dimethyloxirane-2-carboxamide
CID 71435783
trans-(1R,2R)-2-ethenyl-N-methoxy-N,2-dimethylcyclopropane-1-carboxamide
CID 11298196
(1R)-1-[(4S,5R)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11395412
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71559956

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide (CID 164675424) is (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide is C=C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)OC.
What is the InChIKey of (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
The InChIKey is XMTFTNQCEBDLAQ-YIZRAAEISA-N. The full InChI is InChI=1S/C11H19NO5/c1-6-7(13)8-9(10(14)12(4)15-5)17-11(2,3)16-8/h6-9,13H,1H2,2-5H3/t7-,8+,9-/m0/s1.
What are the key properties of (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide?
(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide has a molecular weight of 245.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 164675424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).