(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide

C13H21NO5 — CID 46196948

IUPAC(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide
SMILESC=CCCC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)OC
InChIInChI=1S/C13H21NO5/c1-6-7-8-9(15)10-11(12(16)14(4)17-5)19-13(2,3)18-10/h6,10-11H,1,7-8H2,2-5H3/t10-,11+/m1/s1
InChIKeyRBSJLOUQNMWODR-MNOVXSKESA-N
MW271.31 g/mol
LogP1.06
Rot. Bonds6

About (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide

(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide (PubChem CID 46196948) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide
PubChem CID46196948
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide
SMILESC=CCCC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)OC
InChIInChI=1S/C13H21NO5/c1-6-7-8-9(15)10-11(12(16)14(4)17-5)19-13(2,3)18-10/h6,10-11H,1,7-8H2,2-5H3/t10-,11+/m1/s1
InChIKeyRBSJLOUQNMWODR-MNOVXSKESA-N
XLogP1.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
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
(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 139260459
N-methoxy-N,3-dimethyloxirane-2-carboxamide
CID 71435783
1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
trans-(1R,2R)-2-ethenyl-N-methoxy-N,2-dimethylcyclopropane-1-carboxamide
CID 11298196
methyl 5-(2-hydroxyacetyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 76718826
N,N-dimethylpent-4-enamide
CID 13308678
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
1-(4-methoxyoxan-4-yl)pent-4-en-1-one
CID 116748516
methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11068002
(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
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 118214818

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide (CID 46196948) is (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide is C=CCCC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(C)OC.
What is the InChIKey of (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide?
The InChIKey is RBSJLOUQNMWODR-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO5/c1-6-7-8-9(15)10-11(12(16)14(4)17-5)19-13(2,3)18-10/h6,10-11H,1,7-8H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide?
(4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide has a molecular weight of 271.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-methoxy-N,2,2-trimethyl-5-pent-4-enoyl-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 46196948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).