1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

C16H18N2O4 — CID 122079740

IUPAC1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESC#CCOc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C16H18N2O4/c1-2-9-22-14-7-3-6-13(10-14)17-16(21)18-8-4-5-12(11-18)15(19)20/h1,3,6-7,10,12H,4-5,8-9,11H2,(H,17,21)(H,19,20)
InChIKeyUHBNWGCRVNSSFD-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.03
Rot. Bonds4

About 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122079740) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122079740
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESC#CCOc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C16H18N2O4/c1-2-9-22-14-7-3-6-13(10-14)17-16(21)18-8-4-5-12(11-18)15(19)20/h1,3,6-7,10,12H,4-5,8-9,11H2,(H,17,21)(H,19,20)
InChIKeyUHBNWGCRVNSSFD-UHFFFAOYSA-N
XLogP2.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076774
1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076825
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
1-[[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075805
1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
(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
(3S)-1-N-[3-(2-methoxyethoxy)phenyl]-3-N,3-N-dimethylpiperidine-1,3-dicarboxamide
CID 95572739

Frequently Asked Questions

What is the IUPAC name of 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122079740) is 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid is C#CCOc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is UHBNWGCRVNSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-9-22-14-7-3-6-13(10-14)17-16(21)18-8-4-5-12(11-18)15(19)20/h1,3,6-7,10,12H,4-5,8-9,11H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122079740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).