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

C19H20N2O5 — CID 171888535

IUPACbenzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C19H20N2O5/c20-11-15-10-14(6-7-16(15)22)18(24)17(23)8-9-21-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,22-24H,8-9,12H2,(H,21,25)
InChIKeyWFEQAKYZOOVKRX-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.97
Rot. Bonds7

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

benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888535) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888535
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namebenzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C19H20N2O5/c20-11-15-10-14(6-7-16(15)22)18(24)17(23)8-9-21-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,22-24H,8-9,12H2,(H,21,25)
InChIKeyWFEQAKYZOOVKRX-UHFFFAOYSA-N
XLogP1.97
TPSA122.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[4-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171888535) is benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate is N#Cc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is WFEQAKYZOOVKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c20-11-15-10-14(6-7-16(15)22)18(24)17(23)8-9-21-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,22-24H,8-9,12H2,(H,21,25).
What are the key properties of benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 356.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).