(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid

C12H21NO6 — CID 106252357

IUPAC(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOCCC(C)(O)CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H21NO6/c1-12(17,5-6-18-2)7-13-10(14)8-3-4-9(19-8)11(15)16/h8-9,17H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,12?/m0/s1
InChIKeyLNRMEXPQPNLKFU-JIMHFIIXSA-N
MW275.30 g/mol
LogP-0.48
Rot. Bonds7

About (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 106252357) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID106252357
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOCCC(C)(O)CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H21NO6/c1-12(17,5-6-18-2)7-13-10(14)8-3-4-9(19-8)11(15)16/h8-9,17H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,12?/m0/s1
InChIKeyLNRMEXPQPNLKFU-JIMHFIIXSA-N
XLogP-0.48
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid with MolForge

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Related Compounds

rel-(2R,5S)-5-({[(tert-butoxy)carbonyl]amino}methyl)oxolane-2-carboxylic acid
CID 96837502
(2R,5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oxolane-2-carboxylic acid
CID 10658929
(2S,5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]oxolane-2-carboxylic acid
CID 10729981
methyl (2R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate
CID 97290374
methyl (2S,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylate
CID 97290376
5-[(4,4,4-Trifluorobutanoylamino)methyl]oxolane-2-carboxylic acid
CID 80010629
5-[[3-(2,2,2-Trifluoroethoxy)propanoylamino]methyl]oxolane-2-carboxylic acid
CID 80010842
5-[(3,3,3-Trifluoropropanoylamino)methyl]oxolane-2-carboxylic acid
CID 80011438
5-[[(2,2,2-Trifluoroacetyl)amino]methyl]oxolane-2-carboxylic acid
CID 80011439
rel-(2S,5R)-5-(((tert-butoxycarbonyl)amino)methyl)tetrahydrofuran-2-carboxylic acid
CID 91663078
5-(2,2,2-Trifluoroethylcarbamoyl)oxolane-2-carboxylic acid
CID 102687650
5-(3,3,3-Trifluoropropylcarbamoyl)oxolane-2-carboxylic acid
CID 102688509

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid (CID 106252357) is (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid is COCCC(C)(O)CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is LNRMEXPQPNLKFU-JIMHFIIXSA-N. The full InChI is InChI=1S/C12H21NO6/c1-12(17,5-6-18-2)7-13-10(14)8-3-4-9(19-8)11(15)16/h8-9,17H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,12?/m0/s1.
What are the key properties of (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(2-hydroxy-4-methoxy-2-methylbutyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 106252357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).