N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

C17H21NO4 — CID 134706957

IUPACN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H21NO4/c1-18(13-4-11-6-14(19)7-12(11)5-13)17(20)10-2-3-15-16(8-10)22-9-21-15/h2-3,8,11-14,19H,4-7,9H2,1H3/t11-,12+,13?,14?
InChIKeyAJAJXJGHXKYKSR-VTXSZYRJSA-N
MW303.36 g/mol
LogP2.04
Rot. Bonds2

About N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 134706957) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID134706957
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H21NO4/c1-18(13-4-11-6-14(19)7-12(11)5-13)17(20)10-2-3-15-16(8-10)22-9-21-15/h2-3,8,11-14,19H,4-7,9H2,1H3/t11-,12+,13?,14?
InChIKeyAJAJXJGHXKYKSR-VTXSZYRJSA-N
XLogP2.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 12641855
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
CID 134702857
N-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 91771959
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
CID 162635550
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 134702962
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
CID 119443523

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 134706957) is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is CN(C(=O)c1ccc2c(c1)OCO2)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is AJAJXJGHXKYKSR-VTXSZYRJSA-N. The full InChI is InChI=1S/C17H21NO4/c1-18(13-4-11-6-14(19)7-12(11)5-13)17(20)10-2-3-15-16(8-10)22-9-21-15/h2-3,8,11-14,19H,4-7,9H2,1H3/t11-,12+,13?,14?.
What are the key properties of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 134706957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).