methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate

C13H19NO6 — CID 10613120

IUPACmethyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
SMILESCOC(=O)C(O)N1C(=O)C[C@H]1[C@H]1CCC[C@@H](OC)C1=O
InChIInChI=1S/C13H19NO6/c1-19-9-5-3-4-7(11(9)16)8-6-10(15)14(8)12(17)13(18)20-2/h7-9,12,17H,3-6H2,1-2H3/t7-,8+,9-,12?/m1/s1
InChIKeySBRCBPRCTUFNTN-GJXMVACYSA-N
MW285.30 g/mol
LogP-0.54
Rot. Bonds4

About methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate

methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate (PubChem CID 10613120) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
PubChem CID10613120
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
SMILESCOC(=O)C(O)N1C(=O)C[C@H]1[C@H]1CCC[C@@H](OC)C1=O
InChIInChI=1S/C13H19NO6/c1-19-9-5-3-4-7(11(9)16)8-6-10(15)14(8)12(17)13(18)20-2/h7-9,12,17H,3-6H2,1-2H3/t7-,8+,9-,12?/m1/s1
InChIKeySBRCBPRCTUFNTN-GJXMVACYSA-N
XLogP-0.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate (CID 10613120) is methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate is COC(=O)C(O)N1C(=O)C[C@H]1[C@H]1CCC[C@@H](OC)C1=O.
What is the InChIKey of methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
The InChIKey is SBRCBPRCTUFNTN-GJXMVACYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-19-9-5-3-4-7(11(9)16)8-6-10(15)14(8)12(17)13(18)20-2/h7-9,12,17H,3-6H2,1-2H3/t7-,8+,9-,12?/m1/s1.
What are the key properties of methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate has a molecular weight of 285.30 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 10613120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).