ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate

C12H13NO3 — CID 170471004

IUPACethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cncc(CO)c1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)5-3-4-10-6-11(9-14)8-13-7-10/h6-8,14H,2,5,9H2,1H3
InChIKeyHFKZQBBVPYUCAN-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.88
Rot. Bonds3

About ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate

ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate (PubChem CID 170471004) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
PubChem CID170471004
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cncc(CO)c1
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)5-3-4-10-6-11(9-14)8-13-7-10/h6-8,14H,2,5,9H2,1H3
InChIKeyHFKZQBBVPYUCAN-UHFFFAOYSA-N
XLogP0.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(hydroxymethyl)thiophen-3-yl]but-3-ynoate
CID 170470664
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
CID 170470688
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
CID 170471411
ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(2-methyl-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471614
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate?
The IUPAC name of ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate (CID 170471004) is ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate is CCOC(=O)CC#Cc1cncc(CO)c1.
What is the InChIKey of ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate?
The InChIKey is HFKZQBBVPYUCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)5-3-4-10-6-11(9-14)8-13-7-10/h6-8,14H,2,5,9H2,1H3.
What are the key properties of ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate?
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate has a molecular weight of 219.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate is sourced from PubChem (CID 170471004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).