1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid

C12H15NO6 — CID 73257087

IUPAC1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C12H15NO6/c14-6-7-4-9(15)11(16)10(19-7)5-13-3-1-2-8(13)12(17)18/h4,8,14,16H,1-3,5-6H2,(H,17,18)
InChIKeySYPOYNVHJQRYTA-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.11
Rot. Bonds4

About 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 73257087) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID73257087
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C12H15NO6/c14-6-7-4-9(15)11(16)10(19-7)5-13-3-1-2-8(13)12(17)18/h4,8,14,16H,1-3,5-6H2,(H,17,18)
InChIKeySYPOYNVHJQRYTA-UHFFFAOYSA-N
XLogP-0.11
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-(hydroxymethyl)pyran-4-one
CID 1279756
1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65056029
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 51440981
(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910850
(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038260
1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid
CID 64562185
methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 60597208
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441669
1-(1,2-oxazol-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 60873081
(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 24750066

Frequently Asked Questions

What is the IUPAC name of 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid (CID 73257087) is 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1Cc1oc(CO)cc(=O)c1O.
What is the InChIKey of 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SYPOYNVHJQRYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c14-6-7-4-9(15)11(16)10(19-7)5-13-3-1-2-8(13)12(17)18/h4,8,14,16H,1-3,5-6H2,(H,17,18).
What are the key properties of 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid?
1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 73257087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).