[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

C20H22BrNO8S — CID 122470712

IUPAC[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO8S/c1-31(25,26)30-12-16(22-20(24)29-11-13-5-3-2-4-6-13)19(23)14-9-17-18(10-15(14)21)28-8-7-27-17/h2-6,9-10,16,19,23H,7-8,11-12H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyCUJZAUYVHJOJOW-VQIMIIECSA-N
MW516.37 g/mol
LogP2.52
Rot. Bonds8

About [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (PubChem CID 122470712) has the molecular formula C20H22BrNO8S and a molecular weight of 516.37 g/mol. Its IUPAC name is [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
PubChem CID122470712
Molecular FormulaC20H22BrNO8S
Molecular Weight516.37 g/mol
Exact Mass515.02
IUPAC Name[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H22BrNO8S/c1-31(25,26)30-12-16(22-20(24)29-11-13-5-3-2-4-6-13)19(23)14-9-17-18(10-15(14)21)28-8-7-27-17/h2-6,9-10,16,19,23H,7-8,11-12H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyCUJZAUYVHJOJOW-VQIMIIECSA-N
XLogP2.52
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 18316337
[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 118058117
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
CID 55863624
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2S)-3-[(3R)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 59364367
[(2R)-3-[(3S)-oxan-3-yl]-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 124561536
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The IUPAC name of [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (CID 122470712) is [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The canonical SMILES for [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is CS(=O)(=O)OC[C@@H](NC(=O)OCc1ccccc1)[C@H](O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The InChIKey is CUJZAUYVHJOJOW-VQIMIIECSA-N. The full InChI is InChI=1S/C20H22BrNO8S/c1-31(25,26)30-12-16(22-20(24)29-11-13-5-3-2-4-6-13)19(23)14-9-17-18(10-15(14)21)28-8-7-27-17/h2-6,9-10,16,19,23H,7-8,11-12H2,1H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate has a molecular weight of 516.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is sourced from PubChem (CID 122470712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).