(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid

C12H11Cl2NO5 — CID 107677682

IUPAC(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H11Cl2NO5/c13-6-3-5(4-7(14)10(6)16)15-11(17)8-1-2-9(20-8)12(18)19/h3-4,8-9,16H,1-2H2,(H,15,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyYKCGMWRXTXKBJS-DTWKUNHWSA-N
MW320.13 g/mol
LogP2.27
Rot. Bonds3

About (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 107677682) has the molecular formula C12H11Cl2NO5 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID107677682
Molecular FormulaC12H11Cl2NO5
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H11Cl2NO5/c13-6-3-5(4-7(14)10(6)16)15-11(17)8-1-2-9(20-8)12(18)19/h3-4,8-9,16H,1-2H2,(H,15,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyYKCGMWRXTXKBJS-DTWKUNHWSA-N
XLogP2.27
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dichloro-4-hydroxyphenyl)oxolane-2-carboxamide
CID 2942176
5-[(3-Fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688607
(2R,5S)-5-[(3-fluoro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945341
N-(5-chloro-2-fluoro-4-hydroxyphenyl)oxolane-2-carboxamide
CID 108459427
(2R,5S)-5-[[3-chloro-4-(difluoromethoxy)phenyl]carbamoyl]oxolane-2-carboxylic acid
CID 121775561
(2R,3R,5R)-5-[(5-chloro-2-fluoro-4-hydroxyphenyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
CID 146133319
Ethyl 2-(3,5-dichloro-4-hydroxyanilino)-2-oxoacetate
CID 13770253
[1-(3,5-Dichloro-4-hydroxyanilino)-1-oxopropan-2-yl] acetate
CID 69825969
(2S)-N-(3,5-dichloro-4-hydroxyphenyl)oxolane-2-carboxamide
CID 893011
(2R)-N-(3,5-dichloro-4-hydroxyphenyl)oxolane-2-carboxamide
CID 2193424
N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxyacetamide
CID 56694467
N-(3-chloro-4-hydroxyphenyl)oxolane-2-carboxamide
CID 63936306

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid (CID 107677682) is (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid is O=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is YKCGMWRXTXKBJS-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H11Cl2NO5/c13-6-3-5(4-7(14)10(6)16)15-11(17)8-1-2-9(20-8)12(18)19/h3-4,8-9,16H,1-2H2,(H,15,17)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 320.13 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 107677682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).