tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate

C11H19NO4 — CID 135040452

IUPACtert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(13)7-8-5-4-6-9(8)12(14)15/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyOGWXJBYADQTNQK-DTWKUNHWSA-N
MW229.28 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate

tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate (PubChem CID 135040452) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
PubChem CID135040452
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1CCC[C@H]1[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(13)7-8-5-4-6-9(8)12(14)15/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyOGWXJBYADQTNQK-DTWKUNHWSA-N
XLogP2.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate (CID 135040452) is tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate is CC(C)(C)OC(=O)C[C@@H]1CCC[C@H]1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate?
The InChIKey is OGWXJBYADQTNQK-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(13)7-8-5-4-6-9(8)12(14)15/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate?
tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate has a molecular weight of 229.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2R)-2-nitrocyclopentyl]acetate is sourced from PubChem (CID 135040452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).