benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate

C20H25NO6 — CID 171888716

IUPACbenzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
SMILESCOc1ccc(CO)cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO6/c1-26-18-8-7-15(12-22)11-16(18)19(24)17(23)9-10-21-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,17,19,22-24H,9-10,12-13H2,1H3,(H,21,25)
InChIKeyZCRPBGXKCKBXMC-UHFFFAOYSA-N
MW375.42 g/mol
LogP1.90
Rot. Bonds9

About benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate

benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate (PubChem CID 171888716) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
PubChem CID171888716
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namebenzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate
SMILESCOc1ccc(CO)cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO6/c1-26-18-8-7-15(12-22)11-16(18)19(24)17(23)9-10-21-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,17,19,22-24H,9-10,12-13H2,1H3,(H,21,25)
InChIKeyZCRPBGXKCKBXMC-UHFFFAOYSA-N
XLogP1.90
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
benzyl N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888345
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]thiophene-2-carboxylate
CID 171888280
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate (CID 171888716) is benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate is COc1ccc(CO)cc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate?
The InChIKey is ZCRPBGXKCKBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-26-18-8-7-15(12-22)11-16(18)19(24)17(23)9-10-21-20(25)27-13-14-5-3-2-4-6-14/h2-8,11,17,19,22-24H,9-10,12-13H2,1H3,(H,21,25).
What are the key properties of benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate has a molecular weight of 375.42 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-methoxyphenyl]butyl]carbamate is sourced from PubChem (CID 171888716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).