(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole

C19H21NO — CID 10779068

IUPAC(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
SMILESc1ccc(CN2OC[C@H]3CC[C@H](c4ccccc4)[C@H]32)cc1
InChIInChI=1S/C19H21NO/c1-3-7-15(8-4-1)13-20-19-17(14-21-20)11-12-18(19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1
InChIKeyMZZSDBIDMUHMAY-QRVBRYPASA-N
MW279.38 g/mol
LogP4.00
Rot. Bonds3

About (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole

(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 10779068) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID10779068
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
SMILESc1ccc(CN2OC[C@H]3CC[C@H](c4ccccc4)[C@H]32)cc1
InChIInChI=1S/C19H21NO/c1-3-7-15(8-4-1)13-20-19-17(14-21-20)11-12-18(19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1
InChIKeyMZZSDBIDMUHMAY-QRVBRYPASA-N
XLogP4.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,6S,6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-6-yl]oxy-tert-butyl-diphenylsilane
CID 10671554
(3aR,5R,7aR)-1-benzyl-5-methyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
CID 10014213
(3aR,5R,6S,6aR)-1-benzyl-5-(hydroxymethyl)-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-ol
CID 10689562
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid
CID 146458152
(3R,3aS,6S,6aR)-1-benzyl-3,6-diphenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 15429864
(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 40520713
(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane
CID 10805298
(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane
CID 46188162
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole (CID 10779068) is (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole is c1ccc(CN2OC[C@H]3CC[C@H](c4ccccc4)[C@H]32)cc1.
What is the InChIKey of (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is MZZSDBIDMUHMAY-QRVBRYPASA-N. The full InChI is InChI=1S/C19H21NO/c1-3-7-15(8-4-1)13-20-19-17(14-21-20)11-12-18(19)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1.
What are the key properties of (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole?
(3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 279.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-benzyl-6-phenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 10779068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).