(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane

C9H17NO4 — CID 58720955

IUPAC(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane
SMILESCC[C@@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO4/c1-4-7(5-10(11)12)8-6-13-9(2,3)14-8/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyWOKFXQNHJQJZIW-YUMQZZPRSA-N
MW203.24 g/mol
LogP1.44
Rot. Bonds4

About (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane

(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane (PubChem CID 58720955) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane
PubChem CID58720955
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane
SMILESCC[C@@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO4/c1-4-7(5-10(11)12)8-6-13-9(2,3)14-8/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyWOKFXQNHJQJZIW-YUMQZZPRSA-N
XLogP1.44
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.44
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 (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane (CID 58720955) is (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane is CC[C@@H](C[N+](=O)[O-])[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane?
The InChIKey is WOKFXQNHJQJZIW-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-7(5-10(11)12)8-6-13-9(2,3)14-8/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane?
(4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane has a molecular weight of 203.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-[(2S)-1-nitrobutan-2-yl]-1,3-dioxolane is sourced from PubChem (CID 58720955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).