benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C17H19BrN2O4 — CID 171889485

IUPACbenzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cccnc1Br)OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4/c18-16-13(7-4-9-19-16)15(22)14(21)8-10-20-17(23)24-11-12-5-2-1-3-6-12/h1-7,9,14-15,21-22H,8,10-11H2,(H,20,23)
InChIKeyYMHARGYAZAWRDP-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.55
Rot. Bonds7

About benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889485) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889485
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Namebenzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cccnc1Br)OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4/c18-16-13(7-4-9-19-16)15(22)14(21)8-10-20-17(23)24-11-12-5-2-1-3-6-12/h1-7,9,14-15,21-22H,8,10-11H2,(H,20,23)
InChIKeyYMHARGYAZAWRDP-UHFFFAOYSA-N
XLogP2.55
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butyl]carbamate
CID 171889553
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171889485) is benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cccnc1Br)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is YMHARGYAZAWRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c18-16-13(7-4-9-19-16)15(22)14(21)8-10-20-17(23)24-11-12-5-2-1-3-6-12/h1-7,9,14-15,21-22H,8,10-11H2,(H,20,23).
What are the key properties of benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 395.25 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).