3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid

C18H22Cl2N2O5 — CID 54106927

IUPAC3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid
SMILESCOC(=O)C1(NC(=O)Cc2ccc(Cl)cc2Cl)CCN(CCC(=O)O)CC1
InChIInChI=1S/C18H22Cl2N2O5/c1-27-17(26)18(5-8-22(9-6-18)7-4-16(24)25)21-15(23)10-12-2-3-13(19)11-14(12)20/h2-3,11H,4-10H2,1H3,(H,21,23)(H,24,25)
InChIKeyNEJUQPZEARCCDT-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.13
Rot. Bonds7

About 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid

3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid (PubChem CID 54106927) has the molecular formula C18H22Cl2N2O5 and a molecular weight of 417.29 g/mol. Its IUPAC name is 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid
PubChem CID54106927
Molecular FormulaC18H22Cl2N2O5
Molecular Weight417.29 g/mol
Exact Mass416.09
IUPAC Name3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid
SMILESCOC(=O)C1(NC(=O)Cc2ccc(Cl)cc2Cl)CCN(CCC(=O)O)CC1
InChIInChI=1S/C18H22Cl2N2O5/c1-27-17(26)18(5-8-22(9-6-18)7-4-16(24)25)21-15(23)10-12-2-3-13(19)11-14(12)20/h2-3,11H,4-10H2,1H3,(H,21,23)(H,24,25)
InChIKeyNEJUQPZEARCCDT-UHFFFAOYSA-N
XLogP2.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[2-(2,6-dichlorophenyl)acetyl]amino]-1-methylpiperidine-4-carboxylate
CID 23500828
methyl 1-[[2-[2-chloro-5-(4-chlorophenyl)phenyl]acetyl]amino]-4,4-dimethylcyclohexane-1-carboxylate
CID 67373341
2-(2,4-dichlorophenyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62522174
methyl 1-[[2-(2-chloro-4-methoxyphenyl)acetyl]amino]-3,4-dimethylcyclohexane-1-carboxylate
CID 22327431
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
4-[2-(2,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 9151806
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
2-(2,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17422607
methyl 4-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-ethoxypiperidine-4-carboxylate
CID 59614582
3-(2,4-dichlorophenyl)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115764583

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid (CID 54106927) is 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid is COC(=O)C1(NC(=O)Cc2ccc(Cl)cc2Cl)CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid?
The InChIKey is NEJUQPZEARCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O5/c1-27-17(26)18(5-8-22(9-6-18)7-4-16(24)25)21-15(23)10-12-2-3-13(19)11-14(12)20/h2-3,11H,4-10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid?
3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid has a molecular weight of 417.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-methoxycarbonylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 54106927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).