(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid

C8H13NO6 — CID 67396492

IUPAC(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@H](C(=O)O)C[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-2-14-6-3-5(8(10)11)4-7(6)15-9(12)13/h5-7H,2-4H2,1H3,(H,10,11)/t5-,6+,7+/m0/s1
InChIKeySHPHSOILDGWYAE-RRKCRQDMSA-N
MW219.19 g/mol
LogP0.46
Rot. Bonds5

About (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid

(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid (PubChem CID 67396492) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid
PubChem CID67396492
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid
SMILESCCO[C@@H]1C[C@H](C(=O)O)C[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-2-14-6-3-5(8(10)11)4-7(6)15-9(12)13/h5-7H,2-4H2,1H3,(H,10,11)/t5-,6+,7+/m0/s1
InChIKeySHPHSOILDGWYAE-RRKCRQDMSA-N
XLogP0.46
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.46
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 (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid (CID 67396492) is (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid is CCO[C@@H]1C[C@H](C(=O)O)C[C@H]1O[N+](=O)[O-].
What is the InChIKey of (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid?
The InChIKey is SHPHSOILDGWYAE-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H13NO6/c1-2-14-6-3-5(8(10)11)4-7(6)15-9(12)13/h5-7H,2-4H2,1H3,(H,10,11)/t5-,6+,7+/m0/s1.
What are the key properties of (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid?
(1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid has a molecular weight of 219.19 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-ethoxy-4-nitrooxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 67396492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).