(3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid

C9H16N2O5 — CID 90084851

IUPAC(3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)O)[C@@H]2CON)O1
InChIInChI=1S/C9H16N2O5/c1-9(2)15-6-3-11(8(12)13)5(4-14-10)7(6)16-9/h5-7H,3-4,10H2,1-2H3,(H,12,13)/t5-,6+,7-/m1/s1
InChIKeyLCMHCEKZCONIJK-DSYKOEDSSA-N
MW232.24 g/mol
LogP-0.24
Rot. Bonds2

About (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid

(3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid (PubChem CID 90084851) has the molecular formula C9H16N2O5 and a molecular weight of 232.24 g/mol. Its IUPAC name is (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
PubChem CID90084851
Molecular FormulaC9H16N2O5
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name(3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)O)[C@@H]2CON)O1
InChIInChI=1S/C9H16N2O5/c1-9(2)15-6-3-11(8(12)13)5(4-14-10)7(6)16-9/h5-7H,3-4,10H2,1-2H3,(H,12,13)/t5-,6+,7-/m1/s1
InChIKeyLCMHCEKZCONIJK-DSYKOEDSSA-N
XLogP-0.24
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid (CID 90084851) is (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid is CC1(C)O[C@H]2[C@H](CN(C(=O)O)[C@@H]2CON)O1.
What is the InChIKey of (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The InChIKey is LCMHCEKZCONIJK-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H16N2O5/c1-9(2)15-6-3-11(8(12)13)5(4-14-10)7(6)16-9/h5-7H,3-4,10H2,1-2H3,(H,12,13)/t5-,6+,7-/m1/s1.
What are the key properties of (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
(3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-4-(aminooxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 90084851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).