N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide

C15H17NO3 — CID 10858189

IUPACN-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@@H](NC(=O)c3ccccc3)C=C[C@@H]2O1
InChIInChI=1S/C15H17NO3/c1-15(2)18-12-9-8-11(13(12)19-15)16-14(17)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3,(H,16,17)/t11-,12-,13+/m0/s1
InChIKeyWTOLFCKYBJJFIB-RWMBFGLXSA-N
MW259.30 g/mol
LogP1.87
Rot. Bonds2

About N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide

N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide (PubChem CID 10858189) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
PubChem CID10858189
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC NameN-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
SMILESCC1(C)O[C@@H]2[C@@H](NC(=O)c3ccccc3)C=C[C@@H]2O1
InChIInChI=1S/C15H17NO3/c1-15(2)18-12-9-8-11(13(12)19-15)16-14(17)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3,(H,16,17)/t11-,12-,13+/m0/s1
InChIKeyWTOLFCKYBJJFIB-RWMBFGLXSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aS,4R,7R,7aR)-7-benzamido-6-bromo-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]benzamide
CID 121233013
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
[(3aR,4R,6R,6aR)-4-benzamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521864
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 25018901
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione
CID 10805263
(4-benzamido-5,6-dimethoxycyclohex-2-en-1-yl) acetate
CID 570044
N-[2-[[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-2-oxoethyl]benzamide
CID 11891342

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide?
The IUPAC name of N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide (CID 10858189) is N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide.
What is the SMILES notation for N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide?
The canonical SMILES for N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide is CC1(C)O[C@@H]2[C@@H](NC(=O)c3ccccc3)C=C[C@@H]2O1.
What is the InChIKey of N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide?
The InChIKey is WTOLFCKYBJJFIB-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)18-12-9-8-11(13(12)19-15)16-14(17)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3,(H,16,17)/t11-,12-,13+/m0/s1.
What are the key properties of N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide?
N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide has a molecular weight of 259.30 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide is sourced from PubChem (CID 10858189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).