(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid

C13H12ClNO6 — CID 102944688

IUPAC(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1cc2c(cc1Cl)OCO2)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H12ClNO6/c14-6-3-10-11(20-5-19-10)4-7(6)15-12(16)8-1-2-9(21-8)13(17)18/h3-4,8-9H,1-2,5H2,(H,15,16)(H,17,18)/t8-,9+/m0/s1
InChIKeyUQQQUEUKDLQARP-DTWKUNHWSA-N
MW313.69 g/mol
LogP1.64
Rot. Bonds3

About (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102944688) has the molecular formula C13H12ClNO6 and a molecular weight of 313.69 g/mol. Its IUPAC name is (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102944688
Molecular FormulaC13H12ClNO6
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Name(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1cc2c(cc1Cl)OCO2)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H12ClNO6/c14-6-3-10-11(20-5-19-10)4-7(6)15-12(16)8-1-2-9(21-8)13(17)18/h3-4,8-9H,1-2,5H2,(H,15,16)(H,17,18)/t8-,9+/m0/s1
InChIKeyUQQQUEUKDLQARP-DTWKUNHWSA-N
XLogP1.64
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123
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
(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944727
(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107677682
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
N-(6-chloro-1,3-benzodioxol-5-yl)-2-piperidin-4-ylacetamide
CID 61029942
N-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
(2R,5S)-5-[(3,5-dimethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944368
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
5-[(5-chloro-2-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687943

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid (CID 102944688) is (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid is O=C(Nc1cc2c(cc1Cl)OCO2)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is UQQQUEUKDLQARP-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H12ClNO6/c14-6-3-10-11(20-5-19-10)4-7(6)15-12(16)8-1-2-9(21-8)13(17)18/h3-4,8-9H,1-2,5H2,(H,15,16)(H,17,18)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 313.69 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102944688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).