[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C13H19NO4 — CID 91297093

IUPAC[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](NC(=O)CC2CC2)CO1
InChIInChI=1S/C13H19NO4/c1-9(15)17-8-12-5-4-11(7-18-12)14-13(16)6-10-2-3-10/h4-5,10-12H,2-3,6-8H2,1H3,(H,14,16)/t11-,12-/m1/s1
InChIKeyJRBJYSBMISNRFO-VXGBXAGGSA-N
MW253.30 g/mol
LogP0.79
Rot. Bonds5

About [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91297093) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91297093
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C=C[C@@H](NC(=O)CC2CC2)CO1
InChIInChI=1S/C13H19NO4/c1-9(15)17-8-12-5-4-11(7-18-12)14-13(16)6-10-2-3-10/h4-5,10-12H,2-3,6-8H2,1H3,(H,14,16)/t11-,12-/m1/s1
InChIKeyJRBJYSBMISNRFO-VXGBXAGGSA-N
XLogP0.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91268014
[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 90687448
[(3R,6R)-3-(hex-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91426547

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91297093) is [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OC[C@H]1C=C[C@@H](NC(=O)CC2CC2)CO1.
What is the InChIKey of [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is JRBJYSBMISNRFO-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(15)17-8-12-5-4-11(7-18-12)14-13(16)6-10-2-3-10/h4-5,10-12H,2-3,6-8H2,1H3,(H,14,16)/t11-,12-/m1/s1.
What are the key properties of [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 253.30 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-[(2-cyclopropylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91297093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).