5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid

C12H19NO6 — CID 106099783

IUPAC5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCC1OCCC1(O)CNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C12H19NO6/c1-7-12(17,4-5-18-7)6-13-10(14)8-2-3-9(19-8)11(15)16/h7-9,17H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQSTLFSQGRPDVDJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP-0.73
Rot. Bonds4

About 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid

5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 106099783) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID106099783
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCC1OCCC1(O)CNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C12H19NO6/c1-7-12(17,4-5-18-7)6-13-10(14)8-2-3-9(19-8)11(15)16/h7-9,17H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyQSTLFSQGRPDVDJ-UHFFFAOYSA-N
XLogP-0.73
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

rel-(2R,5S)-5-({[(tert-butoxy)carbonyl]amino}methyl)oxolane-2-carboxylic acid
CID 96837502
isopropyl 6-amino-2,5-anhydro-3,6-dideoxy-6-N-(2,5-anhydro-6-azido-3,6-dideoxy-L-arabino-hexonyl)-L-arabino-hexonate
CID 139066032
rel-(2S,5R)-5-(((tert-butoxycarbonyl)amino)methyl)tetrahydrofuran-2-carboxylic acid
CID 91663078
5-[[(3,3-Difluorocyclopentanecarbonyl)amino]methyl]oxolane-2-carboxylic acid
CID 114226212
(2S,5R)-5-(3-fluoropropylcarbamoyl)oxolane-2-carboxylic acid
CID 154835383
3-[(2,2,2-Trifluoroacetamido)methyl]-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid
CID 165912014
(2R,5R)-5-(((Tert-butoxycarbonyl)amino)methyl)tetrahydrofuran-2-carboxylic acid
CID 10752877
5-[(Tert-butoxycarbonylamino)methyl]tetrahydrofuran-2-carboxylic acid
CID 71755710
(2S,5S)-5-[(tert-butoxycarbonylamino)methyl]tetrahydrofuran-2-carboxylic acid
CID 96837503
(2S,3S,4R)-3,4-dimethoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 118543735
(2R,3S,4R)-3,4-dimethoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 121404081
(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-hexyl-2-hydroxyacetamide
CID 138523323

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid (CID 106099783) is 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid is CC1OCCC1(O)CNC(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is QSTLFSQGRPDVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-7-12(17,4-5-18-7)6-13-10(14)8-2-3-9(19-8)11(15)16/h7-9,17H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-2-methyloxolan-3-yl)methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106099783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).