(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid

C13H14N2O6 — CID 102944510

IUPAC(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-7-8(3-2-4-9(7)15(19)20)14-12(16)10-5-6-11(21-10)13(17)18/h2-4,10-11H,5-6H2,1H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1
InChIKeyOTHACNTZEVKNLR-WDEREUQCSA-N
MW294.26 g/mol
LogP1.47
Rot. Bonds4

About (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944510) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944510
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O6/c1-7-8(3-2-4-9(7)15(19)20)14-12(16)10-5-6-11(21-10)13(17)18/h2-4,10-11H,5-6H2,1H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1
InChIKeyOTHACNTZEVKNLR-WDEREUQCSA-N
XLogP1.47
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 675791
5-[(3-methyl-4-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688379
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
2-methyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79388584
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
5-[(2-methyl-3-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299765
(2-methyl-3-nitrophenyl)urea
CID 22416531
(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944727
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
N-(2-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 43708496
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102944510) is (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid is Cc1c(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)cccc1[N+](=O)[O-].
What is the InChIKey of (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is OTHACNTZEVKNLR-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-7-8(3-2-4-9(7)15(19)20)14-12(16)10-5-6-11(21-10)13(17)18/h2-4,10-11H,5-6H2,1H3,(H,14,16)(H,17,18)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).