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

C18H25N3O4 — CID 11393885

IUPAC(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-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)c1cccnc1
InChIInChI=1S/C18H25N3O4/c1-4-5-9-20-16(22)14-15-13(24-18(2,3)25-15)11-21(14)17(23)12-7-6-8-19-10-12/h6-8,10,13-15H,4-5,9,11H2,1-3H3,(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyVVLCQJHFWJMCIA-KKUMJFAQSA-N
MW347.42 g/mol
LogP1.34
Rot. Bonds5

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

(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11393885) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11393885
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-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)c1cccnc1
InChIInChI=1S/C18H25N3O4/c1-4-5-9-20-16(22)14-15-13(24-18(2,3)25-15)11-21(14)17(23)12-7-6-8-19-10-12/h6-8,10,13-15H,4-5,9,11H2,1-3H3,(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyVVLCQJHFWJMCIA-KKUMJFAQSA-N
XLogP1.34
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11451279
(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
CID 11266759
(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 11244740
N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 162176760
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]acetamide
CID 127245085
(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane
CID 162176757
N-[1-(butylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 127165622
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658634
(3aR,4S,6aS)-5-butanoyl-2,2-dimethyl-N-pentan-2-yl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11450227
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
(2S,3S)-N-hexyl-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 97027555

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11393885) is (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-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)c1cccnc1.
What is the InChIKey of (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is VVLCQJHFWJMCIA-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-5-9-20-16(22)14-15-13(24-18(2,3)25-15)11-21(14)17(23)12-7-6-8-19-10-12/h6-8,10,13-15H,4-5,9,11H2,1-3H3,(H,20,22)/t13-,14-,15-/m0/s1.
What are the key properties of (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11393885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).