1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid

C16H18N2O3 — CID 104597765

IUPAC1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
SMILESC#Cc1cccc(NC(=O)N2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-3-12-7-6-8-13(11-12)17-15(21)18-10-5-4-9-16(18,2)14(19)20/h1,6-8,11H,4-5,9-10H2,2H3,(H,17,21)(H,19,20)
InChIKeyCWIOCOXMCKBFSA-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.53
Rot. Bonds2

About 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid

1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104597765) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104597765
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
SMILESC#Cc1cccc(NC(=O)N2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-3-12-7-6-8-13(11-12)17-15(21)18-10-5-4-9-16(18,2)14(19)20/h1,6-8,11H,4-5,9-10H2,2H3,(H,17,21)(H,19,20)
InChIKeyCWIOCOXMCKBFSA-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 96557418
1-[(4-bromo-3-chlorophenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 107614592
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
2-methyl-1-[(2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 104597875
2-methyl-1-(pyrimidin-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 104597815
1-[(2,5-dimethylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597866
2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid
CID 104595377
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107576434
2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658442
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-(3-ethynylphenyl)-3-propylpiperidine-3-carboxamide
CID 63132227
1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 107843053

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid (CID 104597765) is 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid is C#Cc1cccc(NC(=O)N2CCCCC2(C)C(=O)O)c1.
What is the InChIKey of 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is CWIOCOXMCKBFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-12-7-6-8-13(11-12)17-15(21)18-10-5-4-9-16(18,2)14(19)20/h1,6-8,11H,4-5,9-10H2,2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid?
1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethynylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104597765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).