benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate

C18H22N2O6 — CID 171857335

IUPACbenzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate
SMILESCc1ncc(CO)c(C(O)C(O)CNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C18H22N2O6/c1-11-16(23)15(13(9-21)7-19-11)17(24)14(22)8-20-18(25)26-10-12-5-3-2-4-6-12/h2-7,14,17,21-24H,8-10H2,1H3,(H,20,25)
InChIKeyDIALQEKVFXPAGD-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.91
Rot. Bonds7

About benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate

benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate (PubChem CID 171857335) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate
PubChem CID171857335
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namebenzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate
SMILESCc1ncc(CO)c(C(O)C(O)CNC(=O)OCc2ccccc2)c1O
InChIInChI=1S/C18H22N2O6/c1-11-16(23)15(13(9-21)7-19-11)17(24)14(22)8-20-18(25)26-10-12-5-3-2-4-6-12/h2-7,14,17,21-24H,8-10H2,1H3,(H,20,25)
InChIKeyDIALQEKVFXPAGD-UHFFFAOYSA-N
XLogP0.91
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-2-pyridinyl]propyl]carbamate
CID 171855701
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-[3-(3-amino-4-methyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855595
benzyl N-[2,3-dihydroxy-3-[6-(hydroxymethyl)-2-pyridinyl]propyl]carbamate
CID 171855706
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate?
The IUPAC name of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate (CID 171857335) is benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate.
What is the SMILES notation for benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate?
The canonical SMILES for benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate is Cc1ncc(CO)c(C(O)C(O)CNC(=O)OCc2ccccc2)c1O.
What is the InChIKey of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate?
The InChIKey is DIALQEKVFXPAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-11-16(23)15(13(9-21)7-19-11)17(24)14(22)8-20-18(25)26-10-12-5-3-2-4-6-12/h2-7,14,17,21-24H,8-10H2,1H3,(H,20,25).
What are the key properties of benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate?
benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate has a molecular weight of 362.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propyl]carbamate is sourced from PubChem (CID 171857335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).