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

C16H20FNO — CID 154713367

IUPAC(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCC(C)(F)[C@H]1CC[C@@H]2N=C(Cc3ccccc3)O[C@@H]21
InChIInChI=1S/C16H20FNO/c1-16(2,17)12-8-9-13-15(12)19-14(18-13)10-11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeySXZCRVZTSWJMMZ-KCQAQPDRSA-N
MW261.34 g/mol
LogP3.55
Rot. Bonds3

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

(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 154713367) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID154713367
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Name(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESCC(C)(F)[C@H]1CC[C@@H]2N=C(Cc3ccccc3)O[C@@H]21
InChIInChI=1S/C16H20FNO/c1-16(2,17)12-8-9-13-15(12)19-14(18-13)10-11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeySXZCRVZTSWJMMZ-KCQAQPDRSA-N
XLogP3.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050903
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714050
(3aS,5R,6R,6aR)-2-benzyl-5-fluoro-6-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714900
4-[3-(4-Fluorophenyl)pentyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 91327565
(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 159704989
(3aS,6aS)-2-methyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
CID 139265676
(3aS,6aS)-2-ethyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole
CID 139265677
(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050902
(3aR,6R,6aS)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050905
2-(4-Fluorobenzyl)-4-isopropyl-4,5-dihydrooxazole
CID 176462642
(S)-2-(4-Fluorobenzyl)-4-isopropyl-4,5-dihydrooxazole
CID 176462643

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 154713367) is (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is CC(C)(F)[C@H]1CC[C@@H]2N=C(Cc3ccccc3)O[C@@H]21.
What is the InChIKey of (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is SXZCRVZTSWJMMZ-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H20FNO/c1-16(2,17)12-8-9-13-15(12)19-14(18-13)10-11-6-4-3-5-7-11/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 261.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-2-benzyl-6-(2-fluoropropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 154713367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).