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

C14H21NO5 — CID 53382549

IUPACmethyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1
InChIInChI=1S/C14H21NO5/c1-19-13(17)7-10-5-6-11(12(8-16)20-10)15-14(18)9-3-2-4-9/h5-6,9-12,16H,2-4,7-8H2,1H3,(H,15,18)/t10-,11+,12+/m0/s1
InChIKeyWCVYMXAPOMJJCU-QJPTWQEYSA-N
MW283.32 g/mol
LogP0.15
Rot. Bonds5

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

methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382549) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382549
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1
InChIInChI=1S/C14H21NO5/c1-19-13(17)7-10-5-6-11(12(8-16)20-10)15-14(18)9-3-2-4-9/h5-6,9-12,16H,2-4,7-8H2,1H3,(H,15,18)/t10-,11+,12+/m0/s1
InChIKeyWCVYMXAPOMJJCU-QJPTWQEYSA-N
XLogP0.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382549) is methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is WCVYMXAPOMJJCU-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-19-13(17)7-10-5-6-11(12(8-16)20-10)15-14(18)9-3-2-4-9/h5-6,9-12,16H,2-4,7-8H2,1H3,(H,15,18)/t10-,11+,12+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 283.32 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6R)-3-(cyclobutanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).