(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide

C16H27N3O5 — CID 11163651

IUPAC(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCC(=O)NCC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C16H27N3O5/c1-9(20)17-7-11(21)19-8-10-13(24-16(5,6)23-10)12(19)14(22)18-15(2,3)4/h10,12-13H,7-8H2,1-6H3,(H,17,20)(H,18,22)/t10-,12-,13-/m0/s1
InChIKeyBMTNFLFMTXLOIL-DRZSPHRISA-N
MW341.41 g/mol
LogP-0.23
Rot. Bonds3

About (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide

(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11163651) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11163651
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCC(=O)NCC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C16H27N3O5/c1-9(20)17-7-11(21)19-8-10-13(24-16(5,6)23-10)12(19)14(22)18-15(2,3)4/h10,12-13H,7-8H2,1-6H3,(H,17,20)(H,18,22)/t10-,12-,13-/m0/s1
InChIKeyBMTNFLFMTXLOIL-DRZSPHRISA-N
XLogP-0.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11163651) is (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is CC(=O)NCC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is BMTNFLFMTXLOIL-DRZSPHRISA-N. The full InChI is InChI=1S/C16H27N3O5/c1-9(20)17-7-11(21)19-8-10-13(24-16(5,6)23-10)12(19)14(22)18-15(2,3)4/h10,12-13H,7-8H2,1-6H3,(H,17,20)(H,18,22)/t10-,12-,13-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide has a molecular weight of 341.41 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11163651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).