methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C18H22INO4 — CID 86598925

IUPACmethyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](OC(C)=O)[C@@H]([C@H]2I)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H22INO4/c1-10(12-7-5-4-6-8-12)20-16(18(22)23-3)13-9-14(24-11(2)21)17(20)15(13)19/h4-8,10,13-17H,9H2,1-3H3/t10-,13-,14-,15+,16+,17+/m1/s1
InChIKeyDVKSRAAEIWVEGP-BIJBNRPVSA-N
MW443.28 g/mol
LogP2.73
Rot. Bonds4

About methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 86598925) has the molecular formula C18H22INO4 and a molecular weight of 443.28 g/mol. Its IUPAC name is methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID86598925
Molecular FormulaC18H22INO4
Molecular Weight443.28 g/mol
Exact Mass443.06
IUPAC Namemethyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@@H](OC(C)=O)[C@@H]([C@H]2I)N1[C@H](C)c1ccccc1
InChIInChI=1S/C18H22INO4/c1-10(12-7-5-4-6-8-12)20-16(18(22)23-3)13-9-14(24-11(2)21)17(20)15(13)19/h4-8,10,13-17H,9H2,1-3H3/t10-,13-,14-,15+,16+,17+/m1/s1
InChIKeyDVKSRAAEIWVEGP-BIJBNRPVSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3S,4S,6R)-6-acetyloxy-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 86598926
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl (1R,3R,4S)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11149559
methyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 11780161
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11280349
methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate
CID 101111302
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 10860635
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 86598925) is methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](OC(C)=O)[C@@H]([C@H]2I)N1[C@H](C)c1ccccc1.
What is the InChIKey of methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is DVKSRAAEIWVEGP-BIJBNRPVSA-N. The full InChI is InChI=1S/C18H22INO4/c1-10(12-7-5-4-6-8-12)20-16(18(22)23-3)13-9-14(24-11(2)21)17(20)15(13)19/h4-8,10,13-17H,9H2,1-3H3/t10-,13-,14-,15+,16+,17+/m1/s1.
What are the key properties of methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 443.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,6R,7S)-6-acetyloxy-7-iodo-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 86598925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).