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

C17H29N3O5 — CID 11772655

IUPAC(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)CNC(C)=O
InChIInChI=1S/C17H29N3O5/c1-5-6-7-8-18-16(23)14-15-12(24-17(3,4)25-15)10-20(14)13(22)9-19-11(2)21/h12,14-15H,5-10H2,1-4H3,(H,18,23)(H,19,21)/t12-,14-,15-/m0/s1
InChIKeyDNXYCLKAAOGTIM-QEJZJMRPSA-N
MW355.44 g/mol
LogP0.16
Rot. Bonds7

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

(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11772655) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11772655
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)CNC(C)=O
InChIInChI=1S/C17H29N3O5/c1-5-6-7-8-18-16(23)14-15-12(24-17(3,4)25-15)10-20(14)13(22)9-19-11(2)21/h12,14-15H,5-10H2,1-4H3,(H,18,23)(H,19,21)/t12-,14-,15-/m0/s1
InChIKeyDNXYCLKAAOGTIM-QEJZJMRPSA-N
XLogP0.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

(3aR,4S,6aS)-N-tert-butyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 60004383
2,2,3a,6-tetramethyl-5,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 67189417
2,2,3a-Trimethyl-4,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 67340863
N,N,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 67340866
2,2,4-Trimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 67340868
N-[[(3aR,4S,6aS)-5-[2-(2-methoxyethoxy)ethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl]acetamide
CID 68621158
[(3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 153338126
4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 169722205
(8S)-7-(2-aminoacetyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170294096
(6aS)-N-[2,4-dimethyl-4-(methylamino)hexan-2-yl]-N,2,2-trimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 170314770
4-Oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 175747848
N,2,2,3a-tetramethyl-4-oxo-6,6a-dihydro-5H-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 175945779

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11772655) is (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-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)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is CCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)CNC(C)=O.
What is the InChIKey of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is DNXYCLKAAOGTIM-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-5-6-7-8-18-16(23)14-15-12(24-17(3,4)25-15)10-20(14)13(22)9-19-11(2)21/h12,14-15H,5-10H2,1-4H3,(H,18,23)(H,19,21)/t12-,14-,15-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-5-(2-acetamidoacetyl)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 0.16, 7 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)-2,2-dimethyl-N-pentyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11772655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).