tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate

C12H21NO5 — CID 11345962

IUPACtert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H](O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-10(15)7-8-5-4-6-9(14)11(8)13(16)17/h8-9,11,14H,4-7H2,1-3H3/t8-,9-,11-/m1/s1
InChIKeyKPYKAVOGALTIIM-FXPVBKGRSA-N
MW259.30 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate

tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate (PubChem CID 11345962) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate
PubChem CID11345962
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCC[C@@H](O)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-10(15)7-8-5-4-6-9(14)11(8)13(16)17/h8-9,11,14H,4-7H2,1-3H3/t8-,9-,11-/m1/s1
InChIKeyKPYKAVOGALTIIM-FXPVBKGRSA-N
XLogP1.52
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.52
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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Related Compounds

tert-butyl 2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]acetate
CID 165062523
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
tert-butyl carbamate;cyclobutanol
CID 143474652
tert-butyl 2-(2-hydroxycyclopentyl)sulfanylacetate
CID 116687281
tert-butyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate
CID 160524581
tert-butyl carbamate;iodomethylcyclobutane
CID 174767644
tert-butyl 2-[(2S,3R)-2-(trifluoromethyl)piperidin-3-yl]acetate
CID 125457210
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 3-[(2-methylcyclopentyl)methylamino]propanoate
CID 107419495
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25138405
tert-butyl 2-[2-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 158785560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate (CID 11345962) is tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate is CC(C)(C)OC(=O)C[C@H]1CCC[C@@H](O)[C@@H]1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate?
The InChIKey is KPYKAVOGALTIIM-FXPVBKGRSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-10(15)7-8-5-4-6-9(14)11(8)13(16)17/h8-9,11,14H,4-7H2,1-3H3/t8-,9-,11-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate?
tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate has a molecular weight of 259.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate is sourced from PubChem (CID 11345962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).