1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid

C15H18Cl2N2O3 — CID 122012056

IUPAC1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O3/c1-9(12-5-4-11(16)7-13(12)17)18-15(22)19-6-2-3-10(8-19)14(20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,22)(H,20,21)/t9-,10?/m1/s1
InChIKeyIBNQQKIMNMFFSX-YHMJZVADSA-N
MW345.23 g/mol
LogP3.56
Rot. Bonds3

About 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid

1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122012056) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122012056
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O3/c1-9(12-5-4-11(16)7-13(12)17)18-15(22)19-6-2-3-10(8-19)14(20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,22)(H,20,21)/t9-,10?/m1/s1
InChIKeyIBNQQKIMNMFFSX-YHMJZVADSA-N
XLogP3.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[1-(2,4-dichlorophenyl)propyl]piperidine-3-carboxylic acid
CID 3543654
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122077985
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid (CID 122012056) is 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid is C[C@@H](NC(=O)N1CCCC(C(=O)O)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is IBNQQKIMNMFFSX-YHMJZVADSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3/c1-9(12-5-4-11(16)7-13(12)17)18-15(22)19-6-2-3-10(8-19)14(20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,22)(H,20,21)/t9-,10?/m1/s1.
What are the key properties of 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 345.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122012056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).