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

C16H28N2O4 — CID 11392813

IUPAC(3aR,4S,6aS)-5-butanoyl-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)CCC
InChIInChI=1S/C16H28N2O4/c1-5-7-9-17-15(20)13-14-11(21-16(3,4)22-14)10-18(13)12(19)8-6-2/h11,13-14H,5-10H2,1-4H3,(H,17,20)/t11-,13-,14-/m0/s1
InChIKeySIUKZWLNCXZNLL-UBHSHLNASA-N
MW312.41 g/mol
LogP1.43
Rot. Bonds6

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

(3aR,4S,6aS)-5-butanoyl-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11392813) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-butanoyl-N-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-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11392813
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3aR,4S,6aS)-5-butanoyl-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)CCC
InChIInChI=1S/C16H28N2O4/c1-5-7-9-17-15(20)13-14-11(21-16(3,4)22-14)10-18(13)12(19)8-6-2/h11,13-14H,5-10H2,1-4H3,(H,17,20)/t11-,13-,14-/m0/s1
InChIKeySIUKZWLNCXZNLL-UBHSHLNASA-N
XLogP1.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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

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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-butanoyl-N-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-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11392813) is (3aR,4S,6aS)-5-butanoyl-N-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-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-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is CCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)CCC.
What is the InChIKey of (3aR,4S,6aS)-5-butanoyl-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is SIUKZWLNCXZNLL-UBHSHLNASA-N. The full InChI is InChI=1S/C16H28N2O4/c1-5-7-9-17-15(20)13-14-11(21-16(3,4)22-14)10-18(13)12(19)8-6-2/h11,13-14H,5-10H2,1-4H3,(H,17,20)/t11-,13-,14-/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-butanoyl-N-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-5-butanoyl-N-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, 6 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-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11392813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).