methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate

C9H15NO5 — CID 11672968

IUPACmethyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
SMILESCOC(=O)[C@@H](O)[C@@H]1CCCC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-15-9(12)8(11)6-4-2-3-5-7(6)10(13)14/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyBRWCAHWHQVOCQU-CSMHCCOUSA-N
MW217.22 g/mol
LogP0.36
Rot. Bonds3

About methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate

methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate (PubChem CID 11672968) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
PubChem CID11672968
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namemethyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
SMILESCOC(=O)[C@@H](O)[C@@H]1CCCC[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-15-9(12)8(11)6-4-2-3-5-7(6)10(13)14/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1
InChIKeyBRWCAHWHQVOCQU-CSMHCCOUSA-N
XLogP0.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate (CID 11672968) is methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate is COC(=O)[C@@H](O)[C@@H]1CCCC[C@@H]1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate?
The InChIKey is BRWCAHWHQVOCQU-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H15NO5/c1-15-9(12)8(11)6-4-2-3-5-7(6)10(13)14/h6-8,11H,2-5H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate?
methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate has a molecular weight of 217.22 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate is sourced from PubChem (CID 11672968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).