1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid

C19H24Cl2N2O2 — CID 11974547

IUPAC1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid
SMILESN[C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H24Cl2N2O2/c20-14-2-4-15(17(21)10-14)16-3-1-12(9-18(16)22)11-23-7-5-13(6-8-23)19(24)25/h1-2,4,10,13,16,18H,3,5-9,11,22H2,(H,24,25)/t16-,18+/m1/s1
InChIKeyNLSWFZHBWNRSRW-AEFFLSMTSA-N
MW383.32 g/mol
LogP3.92
Rot. Bonds4

About 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid

1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 11974547) has the molecular formula C19H24Cl2N2O2 and a molecular weight of 383.32 g/mol. Its IUPAC name is 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid
PubChem CID11974547
Molecular FormulaC19H24Cl2N2O2
Molecular Weight383.32 g/mol
Exact Mass382.12
IUPAC Name1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid
SMILESN[C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H24Cl2N2O2/c20-14-2-4-15(17(21)10-14)16-3-1-12(9-18(16)22)11-23-7-5-13(6-8-23)19(24)25/h1-2,4,10,13,16,18H,3,5-9,11,22H2,(H,24,25)/t16-,18+/m1/s1
InChIKeyNLSWFZHBWNRSRW-AEFFLSMTSA-N
XLogP3.92
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dichlorobenzylcarbamoyl)piperidine-4-carboxylic acid
CID 24748473
(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-aminium; 2,2,2-trifluoroacetate
CID 91895871
1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 11974546
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122012050
1-[[2-Chloro-5-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912643
1-[(2,4-Dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3944484
1-[(2,4-Dichlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3978033
1-[[4-Chloro-3-(trifluoromethyl)phenyl]-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4021045
1-[(2-Chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4021249
1-[(4-Chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4043742
1-[(4-Chlorophenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4043743
1-[(2,4-Dichlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4236894

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid (CID 11974547) is 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid is N[C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is NLSWFZHBWNRSRW-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2/c20-14-2-4-15(17(21)10-14)16-3-1-12(9-18(16)22)11-23-7-5-13(6-8-23)19(24)25/h1-2,4,10,13,16,18H,3,5-9,11,22H2,(H,24,25)/t16-,18+/m1/s1.
What are the key properties of 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid?
1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 383.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11974547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).