2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid

C16H21NO4 — CID 830333

IUPAC2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCOc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1
InChIInChI=1S/C16H21NO4/c1-21-13-6-4-12(5-7-13)17-14(18)10-16(11-15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyRAABXFLZCOCXHQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.06
Rot. Bonds6

About 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 830333) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID830333
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCOc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1
InChIInChI=1S/C16H21NO4/c1-21-13-6-4-12(5-7-13)17-14(18)10-16(11-15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyRAABXFLZCOCXHQ-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid (CID 830333) is 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid is COc1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is RAABXFLZCOCXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-21-13-6-4-12(5-7-13)17-14(18)10-16(11-15(19)20)8-2-3-9-16/h4-7H,2-3,8-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 830333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).