(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid

C9H12N2O3 — CID 124709720

IUPAC(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid
SMILESCn1ccnc1[C@@H]1OCC[C@@H]1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-4-3-10-8(11)7-6(9(12)13)2-5-14-7/h3-4,6-7H,2,5H2,1H3,(H,12,13)/t6-,7+/m0/s1
InChIKeyNXLWXIQOQYDGGG-NKWVEPMBSA-N
MW196.21 g/mol
LogP0.58
Rot. Bonds2

About (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid

(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid (PubChem CID 124709720) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid
PubChem CID124709720
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid
SMILESCn1ccnc1[C@@H]1OCC[C@@H]1C(=O)O
InChIInChI=1S/C9H12N2O3/c1-11-4-3-10-8(11)7-6(9(12)13)2-5-14-7/h3-4,6-7H,2,5H2,1H3,(H,12,13)/t6-,7+/m0/s1
InChIKeyNXLWXIQOQYDGGG-NKWVEPMBSA-N
XLogP0.58
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride
CID 155858673
(2S,3R)-2-(1-phenylimidazol-2-yl)oxolane-3-carboxylic acid
CID 124710219
[(2R,3R)-2-(1-methylimidazol-2-yl)oxolan-3-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 128975674
(2R,3R)-N-[(2-chlorophenyl)methyl]-N-methyl-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 128975447
(2S,5R)-5-methyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxolane-2-carboxamide
CID 129333968
cis-(1R,2S)-2-cyclohexyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 129330273
N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]oxane-2-carboxamide
CID 128970459
(2R,3R)-N-(6-ethoxy-3-pyridinyl)-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 167843656
(2R,3R)-2-(1-methylimidazol-2-yl)-N-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]oxolane-3-carboxamide
CID 126454672
(2R,3R)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 128970673
(2R,3R)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)oxolane-3-carboxamide
CID 128986472
(6-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)-[(2R,3R)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanone
CID 128987720

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid (CID 124709720) is (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid is Cn1ccnc1[C@@H]1OCC[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid?
The InChIKey is NXLWXIQOQYDGGG-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-4-3-10-8(11)7-6(9(12)13)2-5-14-7/h3-4,6-7H,2,5H2,1H3,(H,12,13)/t6-,7+/m0/s1.
What are the key properties of (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid?
(2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1-methylimidazol-2-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 124709720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).