benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate

C17H16N2O3 — CID 170462020

IUPACbenzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cncc(O)c1)OCc1ccccc1
InChIInChI=1S/C17H16N2O3/c20-16-10-15(11-18-12-16)8-4-5-9-19-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,20H,5,9,13H2,(H,19,21)
InChIKeyIPLWZFHJVVWTLK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.46
Rot. Bonds4

About benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462020) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462020
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namebenzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cncc(O)c1)OCc1ccccc1
InChIInChI=1S/C17H16N2O3/c20-16-10-15(11-18-12-16)8-4-5-9-19-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,20H,5,9,13H2,(H,19,21)
InChIKeyIPLWZFHJVVWTLK-UHFFFAOYSA-N
XLogP2.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170463191
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate (CID 170462020) is benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cncc(O)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is IPLWZFHJVVWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-16-10-15(11-18-12-16)8-4-5-9-19-17(21)22-13-14-6-2-1-3-7-14/h1-3,6-7,10-12,20H,5,9,13H2,(H,19,21).
What are the key properties of benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).