methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

C13H22N2O5 — CID 53382600

IUPACmethyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCCCNC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO
InChIInChI=1S/C13H22N2O5/c1-3-6-14-13(18)15-10-5-4-9(7-12(17)19-2)20-11(10)8-16/h4-5,9-11,16H,3,6-8H2,1-2H3,(H2,14,15,18)/t9-,10+,11-/m1/s1
InChIKeyDXRRNDCWALKWPU-OUAUKWLOSA-N
MW286.33 g/mol
LogP-0.06
Rot. Bonds6

About methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate

methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382600) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382600
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namemethyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCCCNC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO
InChIInChI=1S/C13H22N2O5/c1-3-6-14-13(18)15-10-5-4-9(7-12(17)19-2)20-11(10)8-16/h4-5,9-11,16H,3,6-8H2,1-2H3,(H2,14,15,18)/t9-,10+,11-/m1/s1
InChIKeyDXRRNDCWALKWPU-OUAUKWLOSA-N
XLogP-0.06
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,3R,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382593
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 53382601
N-cyclohexyl-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[[oxo(propylamino)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 53382650
methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382603
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-(cyclopentylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382552
methyl 2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382559
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382600) is methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is CCCNC(=O)N[C@H]1C=C[C@H](CC(=O)OC)O[C@@H]1CO.
What is the InChIKey of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is DXRRNDCWALKWPU-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-3-6-14-13(18)15-10-5-4-9(7-12(17)19-2)20-11(10)8-16/h4-5,9-11,16H,3,6-8H2,1-2H3,(H2,14,15,18)/t9-,10+,11-/m1/s1.
What are the key properties of methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 286.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).