4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid

C14H16ClNO4 — CID 81323538

IUPAC4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCc1cc(Cl)cc(C(=O)NC2COCC2(C)C(=O)O)c1
InChIInChI=1S/C14H16ClNO4/c1-8-3-9(5-10(15)4-8)12(17)16-11-6-20-7-14(11,2)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQZBNLHDVAPBUJP-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.87
Rot. Bonds3

About 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid

4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 81323538) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
PubChem CID81323538
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid
SMILESCc1cc(Cl)cc(C(=O)NC2COCC2(C)C(=O)O)c1
InChIInChI=1S/C14H16ClNO4/c1-8-3-9(5-10(15)4-8)12(17)16-11-6-20-7-14(11,2)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyQZBNLHDVAPBUJP-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid (CID 81323538) is 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid is Cc1cc(Cl)cc(C(=O)NC2COCC2(C)C(=O)O)c1.
What is the InChIKey of 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is QZBNLHDVAPBUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-8-3-9(5-10(15)4-8)12(17)16-11-6-20-7-14(11,2)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid?
4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-5-methylbenzoyl)amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 81323538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).