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

C18H29N3O5 — CID 11199437

IUPAC(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-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)NC1CCCCC1
InChIInChI=1S/C18H29N3O5/c1-11(22)19-9-14(23)21-10-13-16(26-18(2,3)25-13)15(21)17(24)20-12-7-5-4-6-8-12/h12-13,15-16H,4-10H2,1-3H3,(H,19,22)(H,20,24)/t13-,15-,16-/m0/s1
InChIKeyOASRATIRMRZKLV-BPUTZDHNSA-N
MW367.45 g/mol
LogP0.30
Rot. Bonds4

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

(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11199437) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-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-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11199437
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-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)NC1CCCCC1
InChIInChI=1S/C18H29N3O5/c1-11(22)19-9-14(23)21-10-13-16(26-18(2,3)25-13)15(21)17(24)20-12-7-5-4-6-8-12/h12-13,15-16H,4-10H2,1-3H3,(H,19,22)(H,20,24)/t13-,15-,16-/m0/s1
InChIKeyOASRATIRMRZKLV-BPUTZDHNSA-N
XLogP0.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11199437) is (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)NC1CCCCC1.
What is the InChIKey of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is OASRATIRMRZKLV-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-11(22)19-9-14(23)21-10-13-16(26-18(2,3)25-13)15(21)17(24)20-12-7-5-4-6-8-12/h12-13,15-16H,4-10H2,1-3H3,(H,19,22)(H,20,24)/t13-,15-,16-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-5-(2-acetamidoacetyl)-N-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 0.30, 4 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-cyclohexyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11199437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).