(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one

C11H17NO5 — CID 102031653

IUPAC(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one
SMILESCC(C)CCC(=O)[C@@H]1C(=O)OC[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H17NO5/c1-7(2)3-4-9(13)10-8(5-12(15)16)6-17-11(10)14/h7-8,10H,3-6H2,1-2H3/t8-,10-/m1/s1
InChIKeyLHAZHRRTPBGFNJ-PSASIEDQSA-N
MW243.26 g/mol
LogP1.06
Rot. Bonds6

About (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one

(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one (PubChem CID 102031653) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one
PubChem CID102031653
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one
SMILESCC(C)CCC(=O)[C@@H]1C(=O)OC[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H17NO5/c1-7(2)3-4-9(13)10-8(5-12(15)16)6-17-11(10)14/h7-8,10H,3-6H2,1-2H3/t8-,10-/m1/s1
InChIKeyLHAZHRRTPBGFNJ-PSASIEDQSA-N
XLogP1.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one?
The IUPAC name of (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one (CID 102031653) is (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one?
The canonical SMILES for (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one is CC(C)CCC(=O)[C@@H]1C(=O)OC[C@H]1C[N+](=O)[O-].
What is the InChIKey of (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one?
The InChIKey is LHAZHRRTPBGFNJ-PSASIEDQSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(2)3-4-9(13)10-8(5-12(15)16)6-17-11(10)14/h7-8,10H,3-6H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one?
(3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one has a molecular weight of 243.26 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-methylpentanoyl)-4-(nitromethyl)oxolan-2-one is sourced from PubChem (CID 102031653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).