trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate

C15H19BrN2O3 — CID 124608797

IUPACtrans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](C(=O)Nc2ccc(Br)c(C)n2)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-12(16)6-7-13(17-9)18-14(19)10-4-3-5-11(8-10)15(20)21-2/h6-7,10-11H,3-5,8H2,1-2H3,(H,17,18,19)/t10-,11-/m1/s1
InChIKeyRDQXNISQTULKSW-GHMZBOCLSA-N
MW355.23 g/mol
LogP3.07
Rot. Bonds3

About trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate

trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 124608797) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID124608797
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Nametrans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](C(=O)Nc2ccc(Br)c(C)n2)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-12(16)6-7-13(17-9)18-14(19)10-4-3-5-11(8-10)15(20)21-2/h6-7,10-11H,3-5,8H2,1-2H3,(H,17,18,19)/t10-,11-/m1/s1
InChIKeyRDQXNISQTULKSW-GHMZBOCLSA-N
XLogP3.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-(5-bromo-6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 79048485
N-(5-iodo-6-methyl-2-pyridinyl)cyclobutanecarboxamide
CID 119042245
3-amino-N-(5-bromo-6-methyl-2-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 79048568
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
N-(5-bromo-6-methyl-2-pyridinyl)-2-(cyclopentylamino)acetamide
CID 79048110
methyl 4-[(5-bromo-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate
CID 58577910
N-(5-bromo-6-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide
CID 79049026
N-(6-bromo-2-methyl-3-pyridinyl)cyclohexanecarboxamide
CID 103909516
N-(5-bromo-6-methyl-2-pyridinyl)-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 25239366
propan-2-yl N-(5-bromo-6-methyl-2-pyridinyl)carbamate
CID 79048971
N-(5-bromo-6-methyl-2-pyridinyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 79041186
N-(5-bromo-6-methyl-2-pyridinyl)-1-cyanocyclopentane-1-carboxamide
CID 71987346

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate (CID 124608797) is trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@@H](C(=O)Nc2ccc(Br)c(C)n2)C1.
What is the InChIKey of trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is RDQXNISQTULKSW-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-12(16)6-7-13(17-9)18-14(19)10-4-3-5-11(8-10)15(20)21-2/h6-7,10-11H,3-5,8H2,1-2H3,(H,17,18,19)/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate?
trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 355.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-[(5-bromo-6-methyl-2-pyridinyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 124608797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).