(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C14H16INO2 — CID 10713313

IUPAC(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@H]2CCC(I)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C14H16INO2/c15-11-6-7-13-12(8-11)16(14(17)18-13)9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11?,12-,13+/m1/s1
InChIKeyCJSMGJYBSXDRLG-HDYSRYHKSA-N
MW357.19 g/mol
LogP3.36
Rot. Bonds2

About (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 10713313) has the molecular formula C14H16INO2 and a molecular weight of 357.19 g/mol. Its IUPAC name is (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID10713313
Molecular FormulaC14H16INO2
Molecular Weight357.19 g/mol
Exact Mass357.02
IUPAC Name(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@H]2CCC(I)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C14H16INO2/c15-11-6-7-13-12(8-11)16(14(17)18-13)9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11?,12-,13+/m1/s1
InChIKeyCJSMGJYBSXDRLG-HDYSRYHKSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
CID 89439989
(3aR,7aS)-3-benzyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 15530655
(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101352967
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101368046
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
1-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007169
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
3-benzyl-4-cyclopropyl-1,3-oxazolidine-2,5-dione
CID 11020718
3-benzyl-4-pyrrolidin-3-yl-1,3-oxazolidin-2-one
CID 115064356

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 10713313) is (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1O[C@H]2CCC(I)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is CJSMGJYBSXDRLG-HDYSRYHKSA-N. The full InChI is InChI=1S/C14H16INO2/c15-11-6-7-13-12(8-11)16(14(17)18-13)9-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11?,12-,13+/m1/s1.
What are the key properties of (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 357.19 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-benzyl-5-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 10713313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).