[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C13H19NO4 — CID 90687448

IUPAC[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESC=CCCC(=O)N[C@@H]1C=C[C@H](COC(C)=O)OC1
InChIInChI=1S/C13H19NO4/c1-3-4-5-13(16)14-11-6-7-12(18-8-11)9-17-10(2)15/h3,6-7,11-12H,1,4-5,8-9H2,2H3,(H,14,16)/t11-,12-/m1/s1
InChIKeyFBKKLHYEQHFBSB-VXGBXAGGSA-N
MW253.30 g/mol
LogP0.96
Rot. Bonds6

About [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 90687448) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID90687448
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESC=CCCC(=O)N[C@@H]1C=C[C@H](COC(C)=O)OC1
InChIInChI=1S/C13H19NO4/c1-3-4-5-13(16)14-11-6-7-12(18-8-11)9-17-10(2)15/h3,6-7,11-12H,1,4-5,8-9H2,2H3,(H,14,16)/t11-,12-/m1/s1
InChIKeyFBKKLHYEQHFBSB-VXGBXAGGSA-N
XLogP0.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.96
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

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 53382601
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639363
methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382616
2-[(2S,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639359
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639360
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639361
2-[(2R,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639362
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639364
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639365
[(3R,6R)-3-(4,4,4-trifluorobutanoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91268014
[(1R,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 10757547
[(1S,4S,5S,6R)-4-acetamido-5,6-diacetyloxycyclohex-2-en-1-yl] acetate
CID 12662382

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 90687448) is [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is C=CCCC(=O)N[C@@H]1C=C[C@H](COC(C)=O)OC1.
What is the InChIKey of [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is FBKKLHYEQHFBSB-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-13(16)14-11-6-7-12(18-8-11)9-17-10(2)15/h3,6-7,11-12H,1,4-5,8-9H2,2H3,(H,14,16)/t11-,12-/m1/s1.
What are the key properties of [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 253.30 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-(pent-4-enoylamino)-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 90687448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).