2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid

C20H25NO4 — CID 19379064

IUPAC2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid
SMILESCOc1ccc(C2CCN(C(=O)C(=O)O)CC2)cc1C=C1CCCC1
InChIInChI=1S/C20H25NO4/c1-25-18-7-6-16(13-17(18)12-14-4-2-3-5-14)15-8-10-21(11-9-15)19(22)20(23)24/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,23,24)
InChIKeyQMLQSCYDCKWXST-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.44
Rot. Bonds3

About 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid

2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid (PubChem CID 19379064) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid
PubChem CID19379064
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid
SMILESCOc1ccc(C2CCN(C(=O)C(=O)O)CC2)cc1C=C1CCCC1
InChIInChI=1S/C20H25NO4/c1-25-18-7-6-16(13-17(18)12-14-4-2-3-5-14)15-8-10-21(11-9-15)19(22)20(23)24/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,23,24)
InChIKeyQMLQSCYDCKWXST-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid (CID 19379064) is 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid is COc1ccc(C2CCN(C(=O)C(=O)O)CC2)cc1C=C1CCCC1.
What is the InChIKey of 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is QMLQSCYDCKWXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-25-18-7-6-16(13-17(18)12-14-4-2-3-5-14)15-8-10-21(11-9-15)19(22)20(23)24/h6-7,12-13,15H,2-5,8-11H2,1H3,(H,23,24).
What are the key properties of 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid?
2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 343.42 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(cyclopentylidenemethyl)-4-methoxyphenyl]piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 19379064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).