benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate

C20H19BrFNO5S — CID 169173887

IUPACbenzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2OS(=O)O[C@@H]2[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C20H19BrFNO5S/c21-15-8-4-7-14(18(15)22)11-16-19-17(27-29(25)28-19)9-10-23(16)20(24)26-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17+,19-,29?/m1/s1
InChIKeyKDTDNPNNOVXLQE-CNQRDMJESA-N
MW484.34 g/mol
LogP3.90
Rot. Bonds4

About benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate

benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate (PubChem CID 169173887) has the molecular formula C20H19BrFNO5S and a molecular weight of 484.34 g/mol. Its IUPAC name is benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
PubChem CID169173887
Molecular FormulaC20H19BrFNO5S
Molecular Weight484.34 g/mol
Exact Mass483.02
IUPAC Namebenzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2OS(=O)O[C@@H]2[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C20H19BrFNO5S/c21-15-8-4-7-14(18(15)22)11-16-19-17(27-29(25)28-19)9-10-23(16)20(24)26-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17+,19-,29?/m1/s1
InChIKeyKDTDNPNNOVXLQE-CNQRDMJESA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

benzyl (7aR)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 176836378
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 169173815
benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170774810
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
tert-butyl 3-amino-2-[(3-bromo-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 165393528
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate (CID 169173887) is benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H]2OS(=O)O[C@@H]2[C@H]1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is KDTDNPNNOVXLQE-CNQRDMJESA-N. The full InChI is InChI=1S/C20H19BrFNO5S/c21-15-8-4-7-14(18(15)22)11-16-19-17(27-29(25)28-19)9-10-23(16)20(24)26-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17+,19-,29?/m1/s1.
What are the key properties of benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 484.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 169173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).