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

C13H16ClNO — CID 10082891

IUPAC(2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESClc1cccc([C@H]2N[C@H]3CCCC[C@H]3O2)c1
InChIInChI=1S/C13H16ClNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h3-5,8,11-13,15H,1-2,6-7H2/t11-,12+,13-/m0/s1
InChIKeyVPJKJBLCXYMYLM-XQQFMLRXSA-N
MW237.73 g/mol
LogP3.27
Rot. Bonds1

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

(2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (PubChem CID 10082891) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
PubChem CID10082891
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
SMILESClc1cccc([C@H]2N[C@H]3CCCC[C@H]3O2)c1
InChIInChI=1S/C13H16ClNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h3-5,8,11-13,15H,1-2,6-7H2/t11-,12+,13-/m0/s1
InChIKeyVPJKJBLCXYMYLM-XQQFMLRXSA-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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Related Compounds

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(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol
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2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
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(4S,4aR,8aR)-2-(3-chlorophenyl)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazine
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5-(3-chlorophenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The IUPAC name of (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole (CID 10082891) is (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole.
What is the SMILES notation for (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The canonical SMILES for (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is Clc1cccc([C@H]2N[C@H]3CCCC[C@H]3O2)c1.
What is the InChIKey of (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
The InChIKey is VPJKJBLCXYMYLM-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h3-5,8,11-13,15H,1-2,6-7H2/t11-,12+,13-/m0/s1.
What are the key properties of (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole?
(2S,3aS,7aR)-2-(3-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 (2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole is sourced from PubChem (CID 10082891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).