methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate

C13H17NO5 — CID 60691327

IUPACmethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C13H17NO5/c1-18-13(17)9-2-4-14(5-3-9)7-10-6-11(15)12(16)8-19-10/h6,8-9,16H,2-5,7H2,1H3
InChIKeyHZPOVYQXQPORPO-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.73
Rot. Bonds3

About methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate

methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 60691327) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
PubChem CID60691327
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(=O)c(O)co2)CC1
InChIInChI=1S/C13H17NO5/c1-18-13(17)9-2-4-14(5-3-9)7-10-6-11(15)12(16)8-19-10/h6,8-9,16H,2-5,7H2,1H3
InChIKeyHZPOVYQXQPORPO-UHFFFAOYSA-N
XLogP0.73
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperidine-4-carboxylate
CID 675463
3-Hydroxy-2-[[4-(hydroxymethyl)-1-piperidyl]methyl]-6-methyl-pyran-4-one
CID 71591063
Ethyl 1-[(3-hydroxy-6-methyl-4-oxo-pyran-2-yl)methyl]piperidine-4-carboxylate
CID 71591080
2-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-5-methoxy-4H-pyran-4-one
CID 56882884
methyl {1-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl]piperidin-4-yl}acetate
CID 53368188
1-((3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)methyl)piperidine-4-carboxylic acid
CID 53369210
5-Hydroxy-2-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]pyran-4-one
CID 55064619
Ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-3-carboxylate
CID 60686858
Ethyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate
CID 60691778
Methyl 4-[(5-hydroxy-4-oxopyran-2-yl)methyl-methylamino]butanoate
CID 62012517
5-Hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one
CID 62020085
Methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-3-carboxylate
CID 78995636

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate (CID 60691327) is methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc(=O)c(O)co2)CC1.
What is the InChIKey of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is HZPOVYQXQPORPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-13(17)9-2-4-14(5-3-9)7-10-6-11(15)12(16)8-19-10/h6,8-9,16H,2-5,7H2,1H3.
What are the key properties of methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate?
methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 60691327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).