3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid

C12H14ClNO3 — CID 82719069

IUPAC3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-8-12(11(15)16,5-6-17-8)14-10-4-2-3-9(13)7-10/h2-4,7-8,14H,5-6H2,1H3,(H,15,16)
InChIKeyFEFGRBSJXGGSSZ-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.38
Rot. Bonds3

About 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid

3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid (PubChem CID 82719069) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
PubChem CID82719069
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Nc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-8-12(11(15)16,5-6-17-8)14-10-4-2-3-9(13)7-10/h2-4,7-8,14H,5-6H2,1H3,(H,15,16)
InChIKeyFEFGRBSJXGGSSZ-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
CID 82717416
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
(2R,6R)-N-(3-chlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 41097571
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
CID 82718153
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
(2R)-N-(3-chlorophenyl)-2-[(2S)-2-methylmorpholin-4-yl]propanamide
CID 51731055
N-(3-chlorophenyl)-2-[(2-methyloxolan-3-yl)amino]acetamide
CID 82726082

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid (CID 82719069) is 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid is CC1OCCC1(Nc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid?
The InChIKey is FEFGRBSJXGGSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8-12(11(15)16,5-6-17-8)14-10-4-2-3-9(13)7-10/h2-4,7-8,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid?
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 82719069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).