(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole

C13H16ClNO — CID 10354168

IUPAC(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESClc1ccc([C@@H]2N[C@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C13H16ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h5-8,11-13,15H,1-4H2/t11-,12+,13+/m0/s1
InChIKeyPJSAVXMKTYKFDJ-YNEHKIRRSA-N
MW237.73 g/mol
LogP3.27
Rot. Bonds1

About (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole

(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (PubChem CID 10354168) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
PubChem CID10354168
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESClc1ccc([C@@H]2N[C@H]3CCCC[C@H]3O2)cc1
InChIInChI=1S/C13H16ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h5-8,11-13,15H,1-4H2/t11-,12+,13+/m0/s1
InChIKeyPJSAVXMKTYKFDJ-YNEHKIRRSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The IUPAC name of (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (CID 10354168) is (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.
What is the SMILES notation for (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The canonical SMILES for (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is Clc1ccc([C@@H]2N[C@H]3CCCC[C@H]3O2)cc1.
What is the InChIKey of (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The InChIKey is PJSAVXMKTYKFDJ-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h5-8,11-13,15H,1-4H2/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
(2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole has a molecular weight of 237.73 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-2-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is sourced from PubChem (CID 10354168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).