benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate

C19H22N2O5 — CID 171888546

IUPACbenzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C19H22N2O5/c1-13(22)15-8-5-9-16(21-15)18(24)17(23)10-11-20-19(25)26-12-14-6-3-2-4-7-14/h2-9,17-18,23-24H,10-12H2,1H3,(H,20,25)
InChIKeyIQAKPZFCSKFUFF-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.00
Rot. Bonds8

About benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888546) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888546
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namebenzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C19H22N2O5/c1-13(22)15-8-5-9-16(21-15)18(24)17(23)10-11-20-19(25)26-12-14-6-3-2-4-7-14/h2-9,17-18,23-24H,10-12H2,1H3,(H,20,25)
InChIKeyIQAKPZFCSKFUFF-UHFFFAOYSA-N
XLogP2.00
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
CID 171888825
benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
CID 171887904
benzyl N-[4-(3-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888136
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[2,3-dihydroxy-3-[6-(hydroxymethyl)-2-pyridinyl]propyl]carbamate
CID 171855706

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171888546) is benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate is CC(=O)c1cccc(C(O)C(O)CCNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is IQAKPZFCSKFUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-13(22)15-8-5-9-16(21-15)18(24)17(23)10-11-20-19(25)26-12-14-6-3-2-4-7-14/h2-9,17-18,23-24H,10-12H2,1H3,(H,20,25).
What are the key properties of benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 358.39 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).