(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

C16H18ClNO4 — CID 144607080

IUPAC(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC/C(=C\C(=O)O)C1
InChIInChI=1S/C16H18ClNO4/c1-22-16(21)15(12-6-2-3-7-13(12)17)18-8-4-5-11(10-18)9-14(19)20/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,19,20)/b11-9+/t15-/m0/s1
InChIKeyLTBPQLNXSKARDN-GDXASINISA-N
MW323.78 g/mol
LogP2.66
Rot. Bonds4

About (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid

(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (PubChem CID 144607080) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
PubChem CID144607080
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCC/C(=C\C(=O)O)C1
InChIInChI=1S/C16H18ClNO4/c1-22-16(21)15(12-6-2-3-7-13(12)17)18-8-4-5-11(10-18)9-14(19)20/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,19,20)/b11-9+/t15-/m0/s1
InChIKeyLTBPQLNXSKARDN-GDXASINISA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The IUPAC name of (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid (CID 144607080) is (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is COC(=O)[C@H](c1ccccc1Cl)N1CCC/C(=C\C(=O)O)C1.
What is the InChIKey of (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The InChIKey is LTBPQLNXSKARDN-GDXASINISA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-22-16(21)15(12-6-2-3-7-13(12)17)18-8-4-5-11(10-18)9-14(19)20/h2-3,6-7,9,15H,4-5,8,10H2,1H3,(H,19,20)/b11-9+/t15-/m0/s1.
What are the key properties of (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid?
(2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid has a molecular weight of 323.78 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 144607080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).