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

C7H11NO6 — CID 46220104

IUPAC(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)C[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C7H11NO6/c1-13-5-2-4(7(9)10)3-6(5)14-8(11)12/h4-6H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyJLCFUMIUSZQDSW-NGJCXOISSA-N
MW205.17 g/mol
LogP0.07
Rot. Bonds4

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

(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid (PubChem CID 46220104) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
PubChem CID46220104
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](C(=O)O)C[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C7H11NO6/c1-13-5-2-4(7(9)10)3-6(5)14-8(11)12/h4-6H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m1/s1
InChIKeyJLCFUMIUSZQDSW-NGJCXOISSA-N
XLogP0.07
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.07
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 (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid (CID 46220104) is (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](C(=O)O)C[C@H]1O[N+](=O)[O-].
What is the InChIKey of (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid?
The InChIKey is JLCFUMIUSZQDSW-NGJCXOISSA-N. The full InChI is InChI=1S/C7H11NO6/c1-13-5-2-4(7(9)10)3-6(5)14-8(11)12/h4-6H,2-3H2,1H3,(H,9,10)/t4-,5+,6-/m1/s1.
What are the key properties of (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid?
(1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid has a molecular weight of 205.17 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-methoxy-4-nitrooxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 46220104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).