2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid

C15H19NO4 — CID 81318107

IUPAC2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid
SMILESCC1(C(=O)NCc2ccccc2CC(=O)O)CCCO1
InChIInChI=1S/C15H19NO4/c1-15(7-4-8-20-15)14(19)16-10-12-6-3-2-5-11(12)9-13(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyZGRQVQRIBOECNL-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid

2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid (PubChem CID 81318107) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid
PubChem CID81318107
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid
SMILESCC1(C(=O)NCc2ccccc2CC(=O)O)CCCO1
InChIInChI=1S/C15H19NO4/c1-15(7-4-8-20-15)14(19)16-10-12-6-3-2-5-11(12)9-13(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)(H,17,18)
InChIKeyZGRQVQRIBOECNL-UHFFFAOYSA-N
XLogP1.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid (CID 81318107) is 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid is CC1(C(=O)NCc2ccccc2CC(=O)O)CCCO1.
What is the InChIKey of 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid?
The InChIKey is ZGRQVQRIBOECNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(7-4-8-20-15)14(19)16-10-12-6-3-2-5-11(12)9-13(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).