(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

C17H24N2O3 — CID 90064471

IUPAC(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CCN1Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2)21-13-9-10-19(11-12-7-5-4-6-8-12)14(15(13)22-17)16(20)18-3/h4-8,13-15H,9-11H2,1-3H3,(H,18,20)/t13-,14-,15-/m0/s1
InChIKeyLSEBAWCNBQMDBG-KKUMJFAQSA-N
MW304.39 g/mol
LogP1.53
Rot. Bonds3

About (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide

(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (PubChem CID 90064471) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
PubChem CID90064471
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
SMILESCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CCN1Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2)21-13-9-10-19(11-12-7-5-4-6-8-12)14(15(13)22-17)16(20)18-3/h4-8,13-15H,9-11H2,1-3H3,(H,18,20)/t13-,14-,15-/m0/s1
InChIKeyLSEBAWCNBQMDBG-KKUMJFAQSA-N
XLogP1.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide with MolForge

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Related Compounds

5-benzyl-7-fluoro-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 123908325
(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064715
[(3aR,4S,6R,7R,7aR)-5-benzyl-2,2,6-trimethyl-4-(methylcarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] benzoate
CID 118461036
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
(4S)-3-benzyl-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851402
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
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(1R,2S,6R,7R)-8-benzyl-4,4-dimethyl-3,5,11-trioxa-8-azatricyclo[5.3.1.02,6]undecan-1-ol
CID 11277740
[(3aR,4S,6aS)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl formate
CID 10661241
(2R,3R,4S,5R)-1-benzyl-3,4-difluoro-N,5-dimethylpiperidine-2-carboxamide
CID 118459844
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
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CID 95827904

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The IUPAC name of (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide (CID 90064471) is (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The canonical SMILES for (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is CNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CCN1Cc1ccccc1.
What is the InChIKey of (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
The InChIKey is LSEBAWCNBQMDBG-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2)21-13-9-10-19(11-12-7-5-4-6-8-12)14(15(13)22-17)16(20)18-3/h4-8,13-15H,9-11H2,1-3H3,(H,18,20)/t13-,14-,15-/m0/s1.
What are the key properties of (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide?
(3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide has a molecular weight of 304.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-5-benzyl-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 90064471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).