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

C19H22BrNO4 — CID 171889497

IUPACbenzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1Br
InChIInChI=1S/C19H22BrNO4/c1-13-7-8-15(11-16(13)20)18(23)17(22)9-10-21-19(24)25-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,21,24)
InChIKeyCMPQADJDIDHVRP-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.47
Rot. Bonds7

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

benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889497) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889497
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Namebenzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1Br
InChIInChI=1S/C19H22BrNO4/c1-13-7-8-15(11-16(13)20)18(23)17(22)9-10-21-19(24)25-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,21,24)
InChIKeyCMPQADJDIDHVRP-UHFFFAOYSA-N
XLogP3.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate (CID 171889497) is benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate is Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1Br.
What is the InChIKey of benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is CMPQADJDIDHVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-13-7-8-15(11-16(13)20)18(23)17(22)9-10-21-19(24)25-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,21,24).
What are the key properties of benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 408.29 g/mol, XLogP of 3.47, 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-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).