tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C17H29NO8 — CID 10948785

IUPACtert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)CC(O)C(O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)26-15(22)18-8-10-14(25-17(4,5)24-10)12(18)13(21)9(19)7-11(20)23-6/h9-10,12-14,19,21H,7-8H2,1-6H3/t9?,10-,12-,13?,14-/m1/s1
InChIKeyLMTNTUWEYUFOKK-WRAKUBOLSA-N
MW375.42 g/mol
LogP0.41
Rot. Bonds4

About tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 10948785) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID10948785
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Nametert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCOC(=O)CC(O)C(O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO8/c1-16(2,3)26-15(22)18-8-10-14(25-17(4,5)24-10)12(18)13(21)9(19)7-11(20)23-6/h9-10,12-14,19,21H,7-8H2,1-6H3/t9?,10-,12-,13?,14-/m1/s1
InChIKeyLMTNTUWEYUFOKK-WRAKUBOLSA-N
XLogP0.41
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 10948785) is tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is COC(=O)CC(O)C(O)[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is LMTNTUWEYUFOKK-WRAKUBOLSA-N. The full InChI is InChI=1S/C17H29NO8/c1-16(2,3)26-15(22)18-8-10-14(25-17(4,5)24-10)12(18)13(21)9(19)7-11(20)23-6/h9-10,12-14,19,21H,7-8H2,1-6H3/t9?,10-,12-,13?,14-/m1/s1.
What are the key properties of tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,6aR)-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 10948785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).