(3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid

C18H29NO8 — CID 102435332

IUPAC(3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H]2OC(C)(C)O[C@]21OC(=O)C(C)(C)C
InChIInChI=1S/C18H29NO8/c1-15(2,3)13(22)25-18-11(24-17(7,8)27-18)10(12(20)21)9-19(18)14(23)26-16(4,5)6/h10-11H,9H2,1-8H3,(H,20,21)/t10-,11-,18-/m1/s1
InChIKeyGDWYFCLADCDOHS-PJYBLOJUSA-N
MW387.43 g/mol
LogP2.33
Rot. Bonds2

About (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid

(3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid (PubChem CID 102435332) has the molecular formula C18H29NO8 and a molecular weight of 387.43 g/mol. Its IUPAC name is (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid
PubChem CID102435332
Molecular FormulaC18H29NO8
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name(3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H]2OC(C)(C)O[C@]21OC(=O)C(C)(C)C
InChIInChI=1S/C18H29NO8/c1-15(2,3)13(22)25-18-11(24-17(7,8)27-18)10(12(20)21)9-19(18)14(23)26-16(4,5)6/h10-11H,9H2,1-8H3,(H,20,21)/t10-,11-,18-/m1/s1
InChIKeyGDWYFCLADCDOHS-PJYBLOJUSA-N
XLogP2.33
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (3aR,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-formyloxy-2,2-dimethyl-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 71819197
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 156510884
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid
CID 167739351

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid?
The IUPAC name of (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid (CID 102435332) is (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid.
What is the SMILES notation for (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid?
The canonical SMILES for (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H]2OC(C)(C)O[C@]21OC(=O)C(C)(C)C.
What is the InChIKey of (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid?
The InChIKey is GDWYFCLADCDOHS-PJYBLOJUSA-N. The full InChI is InChI=1S/C18H29NO8/c1-15(2,3)13(22)25-18-11(24-17(7,8)27-18)10(12(20)21)9-19(18)14(23)26-16(4,5)6/h10-11H,9H2,1-8H3,(H,20,21)/t10-,11-,18-/m1/s1.
What are the key properties of (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid?
(3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-3a-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-6,6a-dihydro-5H-[1,3]dioxolo[4,5-b]pyrrole-6-carboxylic acid is sourced from PubChem (CID 102435332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).