N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide

C21H30N2O4 — CID 90005076

IUPACN-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccccc2)[C@H](C=O)[C@H]2OC(C)(C)C(C)(C)O[C@@H]21
InChIInChI=1S/C21H30N2O4/c1-14(25)22-16-12-23(11-15-9-7-6-8-10-15)17(13-24)19-18(16)26-20(2,3)21(4,5)27-19/h6-10,13,16-19H,11-12H2,1-5H3,(H,22,25)/t16-,17+,18+,19+/m0/s1
InChIKeyCFVCQZZSDUZEDT-WJFTUGDTSA-N
MW374.48 g/mol
LogP1.92
Rot. Bonds4

About N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide

N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide (PubChem CID 90005076) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide
PubChem CID90005076
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide
SMILESCC(=O)N[C@H]1CN(Cc2ccccc2)[C@H](C=O)[C@H]2OC(C)(C)C(C)(C)O[C@@H]21
InChIInChI=1S/C21H30N2O4/c1-14(25)22-16-12-23(11-15-9-7-6-8-10-15)17(13-24)19-18(16)26-20(2,3)21(4,5)27-19/h6-10,13,16-19H,11-12H2,1-5H3,(H,22,25)/t16-,17+,18+,19+/m0/s1
InChIKeyCFVCQZZSDUZEDT-WJFTUGDTSA-N
XLogP1.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R,5R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-formylpyrrolidin-3-yl]acetamide
CID 90061343
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CID 90005144
N-(1-benzyl-4-chloro-2-methylpyrrolidin-3-yl)acetamide
CID 70382898
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
N-[(7S)-5-benzyl-5-azaspiro[2.4]heptan-7-yl]acetamide
CID 139918944
4-benzyl-2-(methoxymethyl)-6-methylmorpholine-3-carbaldehyde
CID 174649053
[(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
1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
CID 174872704
methyl 2-(1-benzyl-4-methylpyrrolidin-2-yl)acetate
CID 90060732
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
1-benzyl-3-methylazetidine-2-carboxylic acid
CID 130020571
[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate
CID 90005030

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide?
The IUPAC name of N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide (CID 90005076) is N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide.
What is the SMILES notation for N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide?
The canonical SMILES for N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide is CC(=O)N[C@H]1CN(Cc2ccccc2)[C@H](C=O)[C@H]2OC(C)(C)C(C)(C)O[C@@H]21.
What is the InChIKey of N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide?
The InChIKey is CFVCQZZSDUZEDT-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(25)22-16-12-23(11-15-9-7-6-8-10-15)17(13-24)19-18(16)26-20(2,3)21(4,5)27-19/h6-10,13,16-19H,11-12H2,1-5H3,(H,22,25)/t16-,17+,18+,19+/m0/s1.
What are the key properties of N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide?
N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide has a molecular weight of 374.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,5S,8S,8aR)-6-benzyl-5-formyl-2,2,3,3-tetramethyl-5,7,8,8a-tetrahydro-4aH-[1,4]dioxino[2,3-c]pyridin-8-yl]acetamide is sourced from PubChem (CID 90005076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).