cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid

C18H26BCl2NO4 — CID 145395433

IUPACcis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)CC1CC[C@@H](CCB(O)O)C[C@@H]1C(=O)O
InChIInChI=1S/C18H26BCl2NO4/c1-22(10-13-3-5-16(20)17(21)9-13)11-14-4-2-12(6-7-19(25)26)8-15(14)18(23)24/h3,5,9,12,14-15,25-26H,2,4,6-8,10-11H2,1H3,(H,23,24)/t12-,14?,15-/m0/s1
InChIKeyKSCZERBYGYKTDV-JDLVMGNASA-N
MW402.13 g/mol
LogP3.41
Rot. Bonds8

About cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid

cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 145395433) has the molecular formula C18H26BCl2NO4 and a molecular weight of 402.13 g/mol. Its IUPAC name is cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID145395433
Molecular FormulaC18H26BCl2NO4
Molecular Weight402.13 g/mol
Exact Mass401.13
IUPAC Namecis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)CC1CC[C@@H](CCB(O)O)C[C@@H]1C(=O)O
InChIInChI=1S/C18H26BCl2NO4/c1-22(10-13-3-5-16(20)17(21)9-13)11-14-4-2-12(6-7-19(25)26)8-15(14)18(23)24/h3,5,9,12,14-15,25-26H,2,4,6-8,10-11H2,1H3,(H,23,24)/t12-,14?,15-/m0/s1
InChIKeyKSCZERBYGYKTDV-JDLVMGNASA-N
XLogP3.41
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.13
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 142750510
trans-(1S,2R)-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 148782911
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976691
cis-(1S,5R)-5-(2-boronoethyl)-2-(1,3-dihydroisoindol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 147196734
4-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79512383
2-cyclopentyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 78771137
2-chloro-4-[[cyclopentylmethyl(methyl)amino]methyl]phenol
CID 82980683
2-cyclohexyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112792431
[4-[[bis[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine;ethanol
CID 142934441
2-chloro-4-[[2-[(3,4-dichlorophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenol
CID 142099000
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63866570

Frequently Asked Questions

What is the IUPAC name of cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid (CID 145395433) is cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is CN(Cc1ccc(Cl)c(Cl)c1)CC1CC[C@@H](CCB(O)O)C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KSCZERBYGYKTDV-JDLVMGNASA-N. The full InChI is InChI=1S/C18H26BCl2NO4/c1-22(10-13-3-5-16(20)17(21)9-13)11-14-4-2-12(6-7-19(25)26)8-15(14)18(23)24/h3,5,9,12,14-15,25-26H,2,4,6-8,10-11H2,1H3,(H,23,24)/t12-,14?,15-/m0/s1.
What are the key properties of cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid?
cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 402.13 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,5R)-5-(2-boronoethyl)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 145395433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).