(3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one

C11H17NO4 — CID 11436096

IUPAC(3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)N1C(=O)CC[C@H]21
InChIInChI=1S/C11H17NO4/c1-11(2)15-9-6-3-4-8(14)12(6)7(5-13)10(9)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9+,10-/m1/s1
InChIKeyNRZFTONLZVLHKO-GTDKDYCYSA-N
MW227.26 g/mol
LogP-0.13
Rot. Bonds1

About (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one

(3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one (PubChem CID 11436096) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one.

Molecular Properties

Compound Name(3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
PubChem CID11436096
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)N1C(=O)CC[C@H]21
InChIInChI=1S/C11H17NO4/c1-11(2)15-9-6-3-4-8(14)12(6)7(5-13)10(9)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9+,10-/m1/s1
InChIKeyNRZFTONLZVLHKO-GTDKDYCYSA-N
XLogP-0.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one with MolForge

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Related Compounds

(4aR,5S,5aS,9aS)-5-hydroxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196803
(4aS,5R,5aS,9aR)-5-hydroxy-3,3-dimethyl-4a,5,5a,6,7,9a-hexahydro-1H-[1,3]dioxino[4,5-b]pyrrolizin-8-one
CID 72196810
7,8-Dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
CID 67340276
6-(Hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
CID 68574024
(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
CID 68640422
8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
CID 68641024
(5S)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrolidin-2-one
CID 10490406
(5R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pyrrolidin-2-one
CID 10847802
ethyl 2-[(3aS,4S,7R,8aR,8bR)-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]acetate
CID 21585695
(3aS,4S,8aR,8bR)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 44234365
(3aR,4S,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 101721856

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The IUPAC name of (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one (CID 11436096) is (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one.
What is the SMILES notation for (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The canonical SMILES for (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)N1C(=O)CC[C@H]21.
What is the InChIKey of (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
The InChIKey is NRZFTONLZVLHKO-GTDKDYCYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2)15-9-6-3-4-8(14)12(6)7(5-13)10(9)16-11/h6-7,9-10,13H,3-5H2,1-2H3/t6-,7-,9+,10-/m1/s1.
What are the key properties of (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one?
(3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one has a molecular weight of 227.26 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8aR,8bS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one is sourced from PubChem (CID 11436096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).