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

C9H15NO4 — CID 58779058

IUPAC(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C9H15NO4/c1-9(2)13-5-4-10(3)6(8(11)12)7(5)14-9/h5-7H,4H2,1-3H3,(H,11,12)/t5-,6-,7-/m0/s1
InChIKeyGQQSFPDNPXAUJY-ACZMJKKPSA-N
MW201.22 g/mol
LogP-0.09
Rot. Bonds1

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

(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (PubChem CID 58779058) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
PubChem CID58779058
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
SMILESCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)O
InChIInChI=1S/C9H15NO4/c1-9(2)13-5-4-10(3)6(8(11)12)7(5)14-9/h5-7H,4H2,1-3H3,(H,11,12)/t5-,6-,7-/m0/s1
InChIKeyGQQSFPDNPXAUJY-ACZMJKKPSA-N
XLogP-0.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The IUPAC name of (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid (CID 58779058) is (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The canonical SMILES for (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is CN1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)O.
What is the InChIKey of (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
The InChIKey is GQQSFPDNPXAUJY-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2)13-5-4-10(3)6(8(11)12)7(5)14-9/h5-7H,4H2,1-3H3,(H,11,12)/t5-,6-,7-/m0/s1.
What are the key properties of (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid?
(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 58779058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).