cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid

C14H18BrNO3 — CID 167902405

IUPACcis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](NCc2cccc(O)c2Br)C1
InChIInChI=1S/C14H18BrNO3/c15-13-10(4-2-6-12(13)17)8-16-11-5-1-3-9(7-11)14(18)19/h2,4,6,9,11,16-17H,1,3,5,7-8H2,(H,18,19)/t9-,11+/m1/s1
InChIKeyFYBLNBICSVHYTH-KOLCDFICSA-N
MW328.21 g/mol
LogP2.89
Rot. Bonds4

About cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 167902405) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID167902405
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namecis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](NCc2cccc(O)c2Br)C1
InChIInChI=1S/C14H18BrNO3/c15-13-10(4-2-6-12(13)17)8-16-11-5-1-3-9(7-11)14(18)19/h2,4,6,9,11,16-17H,1,3,5,7-8H2,(H,18,19)/t9-,11+/m1/s1
InChIKeyFYBLNBICSVHYTH-KOLCDFICSA-N
XLogP2.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
3-[(3-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79978495
3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81441131
3-[(3-methyl-4-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 114699082
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
3-[(4-carbamoyl-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 63043343
3-[(3-methyl-2-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 112650858
3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
CID 65066829
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197
3-[(2,6-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042404

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 167902405) is cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](NCc2cccc(O)c2Br)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FYBLNBICSVHYTH-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-13-10(4-2-6-12(13)17)8-16-11-5-1-3-9(7-11)14(18)19/h2,4,6,9,11,16-17H,1,3,5,7-8H2,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167902405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).