[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C18H23IO3 — CID 148534603

IUPAC[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESC[C@H](OC(=O)CC1CC2CCC1C2)[C@@H](O)c1ccccc1I
InChIInChI=1S/C18H23IO3/c1-11(18(21)15-4-2-3-5-16(15)19)22-17(20)10-14-9-12-6-7-13(14)8-12/h2-5,11-14,18,21H,6-10H2,1H3/t11-,12?,13?,14?,18+/m0/s1
InChIKeyMQYHXBYJPLTOLC-ZZJMGNLHSA-N
MW414.28 g/mol
LogP4.08
Rot. Bonds5

About [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 148534603) has the molecular formula C18H23IO3 and a molecular weight of 414.28 g/mol. Its IUPAC name is [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID148534603
Molecular FormulaC18H23IO3
Molecular Weight414.28 g/mol
Exact Mass414.07
IUPAC Name[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESC[C@H](OC(=O)CC1CC2CCC1C2)[C@@H](O)c1ccccc1I
InChIInChI=1S/C18H23IO3/c1-11(18(21)15-4-2-3-5-16(15)19)22-17(20)10-14-9-12-6-7-13(14)8-12/h2-5,11-14,18,21H,6-10H2,1H3/t11-,12?,13?,14?,18+/m0/s1
InChIKeyMQYHXBYJPLTOLC-ZZJMGNLHSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 161260081
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 22525444
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-iodophenyl)acetamide
CID 18556276
2-(2-bicyclo[2.2.1]heptanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 4815541
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 16528316
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)phenyl]ethanol
CID 79552161
[2-(benzhydrylamino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2352480
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98857801
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98286894
N-benzhydryl-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-methylacetamide
CID 21174649
4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
CID 43334457

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 148534603) is [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is C[C@H](OC(=O)CC1CC2CCC1C2)[C@@H](O)c1ccccc1I.
What is the InChIKey of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is MQYHXBYJPLTOLC-ZZJMGNLHSA-N. The full InChI is InChI=1S/C18H23IO3/c1-11(18(21)15-4-2-3-5-16(15)19)22-17(20)10-14-9-12-6-7-13(14)8-12/h2-5,11-14,18,21H,6-10H2,1H3/t11-,12?,13?,14?,18+/m0/s1.
What are the key properties of [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 414.28 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-hydroxy-1-(2-iodophenyl)propan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 148534603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).