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

C16H26N2O5 — CID 53382586

IUPACmethyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C16H26N2O5/c1-22-15(20)9-12-7-8-13(14(10-19)23-12)18-16(21)17-11-5-3-2-4-6-11/h7-8,11-14,19H,2-6,9-10H2,1H3,(H2,17,18,21)/t12-,13-,14-/m1/s1
InChIKeyZPCVCEHEBBWPBJ-MGPQQGTHSA-N
MW326.39 g/mol
LogP0.87
Rot. Bonds5

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

methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (PubChem CID 53382586) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
PubChem CID53382586
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
SMILESCOC(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C16H26N2O5/c1-22-15(20)9-12-7-8-13(14(10-19)23-12)18-16(21)17-11-5-3-2-4-6-11/h7-8,11-14,19H,2-6,9-10H2,1H3,(H2,17,18,21)/t12-,13-,14-/m1/s1
InChIKeyZPCVCEHEBBWPBJ-MGPQQGTHSA-N
XLogP0.87
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
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-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate (CID 53382586) is methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is COC(=O)C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1.
What is the InChIKey of methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
The InChIKey is ZPCVCEHEBBWPBJ-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-22-15(20)9-12-7-8-13(14(10-19)23-12)18-16(21)17-11-5-3-2-4-6-11/h7-8,11-14,19H,2-6,9-10H2,1H3,(H2,17,18,21)/t12-,13-,14-/m1/s1.
What are the key properties of methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate?
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate has a molecular weight of 326.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate is sourced from PubChem (CID 53382586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).