benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate

C18H20BrNO4 — CID 171889475

IUPACbenzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cccc(Br)c1)OCc1ccccc1
InChIInChI=1S/C18H20BrNO4/c19-15-8-4-7-14(11-15)17(22)16(21)9-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-8,11,16-17,21-22H,9-10,12H2,(H,20,23)
InChIKeyXQXMCAVHRWUMJA-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.16
Rot. Bonds7

About benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889475) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889475
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Namebenzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cccc(Br)c1)OCc1ccccc1
InChIInChI=1S/C18H20BrNO4/c19-15-8-4-7-14(11-15)17(22)16(21)9-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-8,11,16-17,21-22H,9-10,12H2,(H,20,23)
InChIKeyXQXMCAVHRWUMJA-UHFFFAOYSA-N
XLogP3.16
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate (CID 171889475) is benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cccc(Br)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is XQXMCAVHRWUMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c19-15-8-4-7-14(11-15)17(22)16(21)9-10-20-18(23)24-12-13-5-2-1-3-6-13/h1-8,11,16-17,21-22H,9-10,12H2,(H,20,23).
What are the key properties of benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 394.27 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).