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

C12H11ClN2O6 — CID 102944727

IUPAC(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H11ClN2O6/c13-7-2-1-6(15(19)20)5-8(7)14-11(16)9-3-4-10(21-9)12(17)18/h1-2,5,9-10H,3-4H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyOXCBLGJPPJOPQG-VHSXEESVSA-N
MW314.68 g/mol
LogP1.82
Rot. Bonds4

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

(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944727) has the molecular formula C12H11ClN2O6 and a molecular weight of 314.68 g/mol. Its IUPAC name is (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944727
Molecular FormulaC12H11ClN2O6
Molecular Weight314.68 g/mol
Exact Mass314.03
IUPAC Name(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H11ClN2O6/c13-7-2-1-6(15(19)20)5-8(7)14-11(16)9-3-4-10(21-9)12(17)18/h1-2,5,9-10H,3-4H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyOXCBLGJPPJOPQG-VHSXEESVSA-N
XLogP1.82
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.68
LogP ≤ 51.82
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

N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688731
(2R,5S)-5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945464
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944688
(2R)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032
trans-(1S,2S)-N-(2-chloro-5-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903167
5-[(5-chloro-2-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687943
(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123
(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107677682
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102944727) is (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is OXCBLGJPPJOPQG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H11ClN2O6/c13-7-2-1-6(15(19)20)5-8(7)14-11(16)9-3-4-10(21-9)12(17)18/h1-2,5,9-10H,3-4H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 314.68 g/mol, XLogP of 1.82, 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-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).