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

C20H22N2O5 — CID 171888916

IUPACbenzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc1C#N
InChIInChI=1S/C20H22N2O5/c1-26-18-11-15(7-8-16(18)12-21)19(24)17(23)9-10-22-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,17,19,23-24H,9-10,13H2,1H3,(H,22,25)
InChIKeyXOWVYXDXUUAPCM-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.28
Rot. Bonds8

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

benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888916) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888916
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namebenzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
SMILESCOc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc1C#N
InChIInChI=1S/C20H22N2O5/c1-26-18-11-15(7-8-16(18)12-21)19(24)17(23)9-10-22-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,17,19,23-24H,9-10,13H2,1H3,(H,22,25)
InChIKeyXOWVYXDXUUAPCM-UHFFFAOYSA-N
XLogP2.28
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888535
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
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-[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-(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-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
CID 171856533

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate (CID 171888916) is benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is COc1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)ccc1C#N.
What is the InChIKey of benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is XOWVYXDXUUAPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-26-18-11-15(7-8-16(18)12-21)19(24)17(23)9-10-22-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,17,19,23-24H,9-10,13H2,1H3,(H,22,25).
What are the key properties of benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 370.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).