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

C20H36N2O4 — CID 11394568

IUPAC(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-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)CC(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-9-10-14(23)22-11-13-16(26-20(7,8)25-13)15(22)17(24)21-19(5,6)12-18(2,3)4/h13,15-16H,9-12H2,1-8H3,(H,21,24)/t13-,15-,16-/m0/s1
InChIKeyRSBHWPPNUSCQIC-BPUTZDHNSA-N
MW368.52 g/mol
LogP2.85
Rot. Bonds5

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

(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11394568) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11394568
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-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)CC(C)(C)C
InChIInChI=1S/C20H36N2O4/c1-9-10-14(23)22-11-13-16(26-20(7,8)25-13)15(22)17(24)21-19(5,6)12-18(2,3)4/h13,15-16H,9-12H2,1-8H3,(H,21,24)/t13-,15-,16-/m0/s1
InChIKeyRSBHWPPNUSCQIC-BPUTZDHNSA-N
XLogP2.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-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-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11394568) is (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-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-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-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)CC(C)(C)C.
What is the InChIKey of (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is RSBHWPPNUSCQIC-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-9-10-14(23)22-11-13-16(26-20(7,8)25-13)15(22)17(24)21-19(5,6)12-18(2,3)4/h13,15-16H,9-12H2,1-8H3,(H,21,24)/t13-,15-,16-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide has a molecular weight of 368.52 g/mol, XLogP of 2.85, 5 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-2,2-dimethyl-N-(2,4,4-trimethylpentan-2-yl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11394568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).