[(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium

C19H25Cl2N2O2+ — CID 91895871

IUPAC[(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium
SMILES[NH3+][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)/p+1/t16-,18+/m1/s1
InChIKeyNLSWFZHBWNRSRW-AEFFLSMTSA-O
MW384.33 g/mol
LogP3.20
Rot. Bonds4

About [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium

[(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium (PubChem CID 91895871) has the molecular formula C19H25Cl2N2O2+ and a molecular weight of 384.33 g/mol. Its IUPAC name is [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium.

Molecular Properties

Compound Name[(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium
PubChem CID91895871
Molecular FormulaC19H25Cl2N2O2+
Molecular Weight384.33 g/mol
Exact Mass383.13
IUPAC Name[(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium
SMILES[NH3+][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)/p+1/t16-,18+/m1/s1
InChIKeyNLSWFZHBWNRSRW-AEFFLSMTSA-O
XLogP3.20
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
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-[[(4R,5S)-5-amino-4-(2,4-dichlorophenyl)cyclohexen-1-yl]methyl]piperidine-4-carboxylic acid
CID 11974547
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 [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium?
The IUPAC name of [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium (CID 91895871) is [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium.
What is the SMILES notation for [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium?
The canonical SMILES for [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium is [NH3+][C@H]1CC(CN2CCC(C(=O)O)CC2)=CC[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium?
The InChIKey is NLSWFZHBWNRSRW-AEFFLSMTSA-O. 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)/p+1/t16-,18+/m1/s1.
What are the key properties of [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium?
[(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium has a molecular weight of 384.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-[(4-carboxypiperidin-1-yl)methyl]-6-(2,4-dichlorophenyl)cyclohex-3-en-1-yl]azanium is sourced from PubChem (CID 91895871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).