1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid

C16H20N2O5 — CID 122076129

IUPAC1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C16H20N2O5/c1-2-23-15(21)11-5-3-7-13(9-11)17-16(22)18-8-4-6-12(10-18)14(19)20/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,17,22)(H,19,20)
InChIKeyBFVMNOPIFPEZAF-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.19
Rot. Bonds4

About 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122076129) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122076129
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)c1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C16H20N2O5/c1-2-23-15(21)11-5-3-7-13(9-11)17-16(22)18-8-4-6-12(10-18)14(19)20/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,17,22)(H,19,20)
InChIKeyBFVMNOPIFPEZAF-UHFFFAOYSA-N
XLogP2.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
ethyl 3-[[1-(furan-3-carbonyl)piperidine-3-carbonyl]amino]benzoate
CID 46604295
ethyl 3-[[1-(2-fluorobenzoyl)piperidine-3-carbonyl]amino]benzoate
CID 50804505
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
1-[[3-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076774
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122076129) is 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid is CCOC(=O)c1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is BFVMNOPIFPEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-23-15(21)11-5-3-7-13(9-11)17-16(22)18-8-4-6-12(10-18)14(19)20/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H,17,22)(H,19,20).
What are the key properties of 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122076129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).