[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate

C23H23NO7 — CID 23254706

IUPAC[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@@H]2O[C@H]1C[C@@H]2N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H23NO7/c1-15(25)29-20-19-12-18(22(30-19)31-21(20)26)24(13-16-8-4-2-5-9-16)23(27)28-14-17-10-6-3-7-11-17/h2-11,18-20,22H,12-14H2,1H3/t18-,19-,20-,22-/m0/s1
InChIKeyHYJYSDNVXQZGDO-XWUOBKMESA-N
MW425.44 g/mol
LogP2.80
Rot. Bonds6

About [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate

[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 23254706) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID23254706
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)O[C@@H]2O[C@H]1C[C@@H]2N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H23NO7/c1-15(25)29-20-19-12-18(22(30-19)31-21(20)26)24(13-16-8-4-2-5-9-16)23(27)28-14-17-10-6-3-7-11-17/h2-11,18-20,22H,12-14H2,1H3/t18-,19-,20-,22-/m0/s1
InChIKeyHYJYSDNVXQZGDO-XWUOBKMESA-N
XLogP2.80
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 102354062
benzyl N-benzyl-N-[(1R,2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)cycloheptyl]carbamate
CID 13006318
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-benzyl-N-(3-fluoropiperidin-4-yl)carbamate
CID 68612218
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
tert-butyl 2-[benzyl(phenylmethoxycarbonyl)amino]-6-azabicyclo[3.1.0]hexane-6-carboxylate
CID 167445473
benzyl N-benzyl-N-[(3R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-oxoazetidin-3-yl]carbamate
CID 91991943
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate (CID 23254706) is [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate is CC(=O)O[C@@H]1C(=O)O[C@@H]2O[C@H]1C[C@@H]2N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is HYJYSDNVXQZGDO-XWUOBKMESA-N. The full InChI is InChI=1S/C23H23NO7/c1-15(25)29-20-19-12-18(22(30-19)31-21(20)26)24(13-16-8-4-2-5-9-16)23(27)28-14-17-10-6-3-7-11-17/h2-11,18-20,22H,12-14H2,1H3/t18-,19-,20-,22-/m0/s1.
What are the key properties of [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate?
[(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 425.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,7S)-7-[benzyl(phenylmethoxycarbonyl)amino]-3-oxo-2,8-dioxabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 23254706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).