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

C17H19BrN2O4 — CID 171889486

IUPACbenzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccnc(Br)c1)OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4/c18-15-10-13(6-8-19-15)16(22)14(21)7-9-20-17(23)24-11-12-4-2-1-3-5-12/h1-6,8,10,14,16,21-22H,7,9,11H2,(H,20,23)
InChIKeyBVEKTRYCGKSDIA-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.55
Rot. Bonds7

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

benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889486) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889486
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Namebenzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccnc(Br)c1)OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4/c18-15-10-13(6-8-19-15)16(22)14(21)7-9-20-17(23)24-11-12-4-2-1-3-5-12/h1-6,8,10,14,16,21-22H,7,9,11H2,(H,20,23)
InChIKeyBVEKTRYCGKSDIA-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-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171889486) is benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccnc(Br)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is BVEKTRYCGKSDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c18-15-10-13(6-8-19-15)16(22)14(21)7-9-20-17(23)24-11-12-4-2-1-3-5-12/h1-6,8,10,14,16,21-22H,7,9,11H2,(H,20,23).
What are the key properties of benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-bromo-4-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-4-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).