[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate

C14H21NO3 — CID 10753249

IUPAC[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate
SMILESC#CCNC(=O)/C=C/[C@@H](C)[C@H](OC(C)=O)C(C)C
InChIInChI=1S/C14H21NO3/c1-6-9-15-13(17)8-7-11(4)14(10(2)3)18-12(5)16/h1,7-8,10-11,14H,9H2,2-5H3,(H,15,17)/b8-7+/t11-,14-/m1/s1
InChIKeyOXMXLXOJQVYRRL-OZBKYDQSSA-N
MW251.33 g/mol
LogP1.52
Rot. Bonds6

About [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate

[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate (PubChem CID 10753249) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate
PubChem CID10753249
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate
SMILESC#CCNC(=O)/C=C/[C@@H](C)[C@H](OC(C)=O)C(C)C
InChIInChI=1S/C14H21NO3/c1-6-9-15-13(17)8-7-11(4)14(10(2)3)18-12(5)16/h1,7-8,10-11,14H,9H2,2-5H3,(H,15,17)/b8-7+/t11-,14-/m1/s1
InChIKeyOXMXLXOJQVYRRL-OZBKYDQSSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate?
The IUPAC name of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate (CID 10753249) is [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate.
What is the SMILES notation for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate?
The canonical SMILES for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate is C#CCNC(=O)/C=C/[C@@H](C)[C@H](OC(C)=O)C(C)C.
What is the InChIKey of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate?
The InChIKey is OXMXLXOJQVYRRL-OZBKYDQSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-6-9-15-13(17)8-7-11(4)14(10(2)3)18-12(5)16/h1,7-8,10-11,14H,9H2,2-5H3,(H,15,17)/b8-7+/t11-,14-/m1/s1.
What are the key properties of [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate?
[(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate has a molecular weight of 251.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-2,4-dimethyl-7-oxo-7-(prop-2-ynylamino)hept-5-en-3-yl] acetate is sourced from PubChem (CID 10753249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).