(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol

C15H18Cl2N2O2 — CID 11221170

IUPAC(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
SMILESCCN[C@H]1C[C@@](C)(O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12
InChIInChI=1S/C15H18Cl2N2O2/c1-3-18-10-7-15(2,20)14-12(10)13(19-21-14)11-8(16)5-4-6-9(11)17/h4-6,10,12,14,18,20H,3,7H2,1-2H3/t10-,12+,14-,15+/m0/s1
InChIKeyXEDDAKGSVPRLBX-MMMKDXCPSA-N
MW329.23 g/mol
LogP2.85
Rot. Bonds3

About (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol

(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol (PubChem CID 11221170) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
PubChem CID11221170
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
SMILESCCN[C@H]1C[C@@](C)(O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12
InChIInChI=1S/C15H18Cl2N2O2/c1-3-18-10-7-15(2,20)14-12(10)13(19-21-14)11-8(16)5-4-6-9(11)17/h4-6,10,12,14,18,20H,3,7H2,1-2H3/t10-,12+,14-,15+/m0/s1
InChIKeyXEDDAKGSVPRLBX-MMMKDXCPSA-N
XLogP2.85
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol with MolForge

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Related Compounds

(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 101080999
(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
CID 101080982
(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 10778542
(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 101081007
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177512
3-(2,6-dichlorophenoxy)-N-ethyl-2,2-dimethylcyclobutan-1-amine
CID 66357271
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 10731903
2-[(2,6-dichlorophenyl)methyl]-N-ethyl-4-propylcyclohexan-1-amine
CID 63401618
4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
CID 102453481
2-[(2,3-dichlorophenyl)methyl]-N,4-diethylcyclohexan-1-amine
CID 107307078
2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 102856558
(4S,5R)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
CID 102516856

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The IUPAC name of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol (CID 11221170) is (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol.
What is the SMILES notation for (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The canonical SMILES for (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol is CCN[C@H]1C[C@@](C)(O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]12.
What is the InChIKey of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
The InChIKey is XEDDAKGSVPRLBX-MMMKDXCPSA-N. The full InChI is InChI=1S/C15H18Cl2N2O2/c1-3-18-10-7-15(2,20)14-12(10)13(19-21-14)11-8(16)5-4-6-9(11)17/h4-6,10,12,14,18,20H,3,7H2,1-2H3/t10-,12+,14-,15+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol?
(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol has a molecular weight of 329.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol is sourced from PubChem (CID 11221170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).