(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C12H13NO — CID 139265672

IUPAC(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESc1ccc(C2=N[C@@H]3CCC[C@@H]3O2)cc1
InChIInChI=1S/C12H13NO/c1-2-5-9(6-3-1)12-13-10-7-4-8-11(10)14-12/h1-3,5-6,10-11H,4,7-8H2/t10-,11+/m1/s1
InChIKeyAXKSUNBEQQCHOI-MNOVXSKESA-N
MW187.24 g/mol
LogP2.38
Rot. Bonds1

About (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 139265672) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID139265672
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESc1ccc(C2=N[C@@H]3CCC[C@@H]3O2)cc1
InChIInChI=1S/C12H13NO/c1-2-5-9(6-3-1)12-13-10-7-4-8-11(10)14-12/h1-3,5-6,10-11H,4,7-8H2/t10-,11+/m1/s1
InChIKeyAXKSUNBEQQCHOI-MNOVXSKESA-N
XLogP2.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
2-Phenyl-2-oxazoline
CID 244030
2,2'-(1,4-Phenylene)bis(4,5-dihydrooxazole)
CID 81929
Oxazole, 4,5-dihydro-4-(methoxymethyl)-2-methyl-5-phenyl-, (4S,5S)-
CID 671208
(1R,2R)-trans-2-Benzyloxy-cyclopentylamine
CID 11863649
(4S)-2-(3-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
CID 17756809
Mls002667700
CID 244135
2-(4-Methylphenyl)oxazoline
CID 3770227
2,4-Diphenyl-1,3-oxazoline
CID 10889524
2-Phenyl-4,5,6,7-tetrahydro-1,3-oxazepine
CID 25213916
(1S,2S)-1-Amino-2-benzyloxycyclopentane
CID 11908836
(5R)-2,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 10911168

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 139265672) is (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is c1ccc(C2=N[C@@H]3CCC[C@@H]3O2)cc1.
What is the InChIKey of (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is AXKSUNBEQQCHOI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13NO/c1-2-5-9(6-3-1)12-13-10-7-4-8-11(10)14-12/h1-3,5-6,10-11H,4,7-8H2/t10-,11+/m1/s1.
What are the key properties of (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 187.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139265672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).