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

C13H19NO5 — CID 53382603

IUPACmethyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1
InChIInChI=1S/C13H19NO5/c1-18-12(16)6-9-4-5-10(11(7-15)19-9)14-13(17)8-2-3-8/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,14,17)/t9-,10-,11-/m1/s1
InChIKeyNOJQKHNBFXLFBO-GMTAPVOTSA-N
MW269.30 g/mol
LogP-0.24
Rot. Bonds5

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

methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382603) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382603
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1
InChIInChI=1S/C13H19NO5/c1-18-12(16)6-9-4-5-10(11(7-15)19-9)14-13(17)8-2-3-8/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,14,17)/t9-,10-,11-/m1/s1
InChIKeyNOJQKHNBFXLFBO-GMTAPVOTSA-N
XLogP-0.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.24
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,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382603) is methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is NOJQKHNBFXLFBO-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H19NO5/c1-18-12(16)6-9-4-5-10(11(7-15)19-9)14-13(17)8-2-3-8/h4-5,8-11,15H,2-3,6-7H2,1H3,(H,14,17)/t9-,10-,11-/m1/s1.
What are the key properties of methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 269.30 g/mol, XLogP of -0.24, 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,6S)-3-(cyclopropanecarbonylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).