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

C16H28N2O4 — CID 11347487

IUPAC(3aR,4S,6aS)-5-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-7-8-11(19)18-9-10-13(22-16(5,6)21-10)12(18)14(20)17-15(2,3)4/h10,12-13H,7-9H2,1-6H3,(H,17,20)/t10-,12-,13-/m0/s1
InChIKeyBQRBJQDPDYXHJP-DRZSPHRISA-N
MW312.41 g/mol
LogP1.43
Rot. Bonds3

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

(3aR,4S,6aS)-5-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11347487) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-butanoyl-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-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11347487
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3aR,4S,6aS)-5-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCC(=O)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C16H28N2O4/c1-7-8-11(19)18-9-10-13(22-16(5,6)21-10)12(18)14(20)17-15(2,3)4/h10,12-13H,7-9H2,1-6H3,(H,17,20)/t10-,12-,13-/m0/s1
InChIKeyBQRBJQDPDYXHJP-DRZSPHRISA-N
XLogP1.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-5-butanoyl-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-butanoyl-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-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11347487) is (3aR,4S,6aS)-5-butanoyl-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-butanoyl-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-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is CCCC(=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-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is BQRBJQDPDYXHJP-DRZSPHRISA-N. The full InChI is InChI=1S/C16H28N2O4/c1-7-8-11(19)18-9-10-13(22-16(5,6)21-10)12(18)14(20)17-15(2,3)4/h10,12-13H,7-9H2,1-6H3,(H,17,20)/t10-,12-,13-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-butanoyl-N-tert-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-5-butanoyl-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 312.41 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-butanoyl-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 11347487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).