[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

C13H23N3O3 — CID 153338126

IUPAC[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2C[C@H]3OC(C)(C)O[C@H]3N2)CC1
InChIInChI=1S/C13H23N3O3/c1-13(2)18-10-8-9(14-11(10)19-13)12(17)16-6-4-15(3)5-7-16/h9-11,14H,4-8H2,1-3H3/t9?,10-,11-/m1/s1
InChIKeyVQHSZLYQRUOPMZ-FHZGLPGMSA-N
MW269.34 g/mol
LogP-0.40
Rot. Bonds1

About [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 153338126) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID153338126
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2C[C@H]3OC(C)(C)O[C@H]3N2)CC1
InChIInChI=1S/C13H23N3O3/c1-13(2)18-10-8-9(14-11(10)19-13)12(17)16-6-4-15(3)5-7-16/h9-11,14H,4-8H2,1-3H3/t9?,10-,11-/m1/s1
InChIKeyVQHSZLYQRUOPMZ-FHZGLPGMSA-N
XLogP-0.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11175235
(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-propan-2-yl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11185611
(3aR,4S,6aS)-5-butyl-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11186051
(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentan-2-yl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11245207
(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11255867
(3aR,4S,6aS)-5-butanoyl-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11392813
(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-propan-2-yl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11416168
(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-pentan-2-yl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11450227
5-butanoyl-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11709633
(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11772655
(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11817716
(4-Methoxypyrrolidin-2-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 61214349

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 153338126) is [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2C[C@H]3OC(C)(C)O[C@H]3N2)CC1.
What is the InChIKey of [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VQHSZLYQRUOPMZ-FHZGLPGMSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2)18-10-8-9(14-11(10)19-13)12(17)16-6-4-15(3)5-7-16/h9-11,14H,4-8H2,1-3H3/t9?,10-,11-/m1/s1.
What are the key properties of [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 269.34 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 153338126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).