cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate

C14H20BrNO3S — CID 170987144

IUPACcis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@](OC)(c2ncc(Br)s2)CC1(C)C
InChIInChI=1S/C14H20BrNO3S/c1-13(2)8-14(19-4,12-16-7-10(15)20-12)6-5-9(13)11(17)18-3/h7,9H,5-6,8H2,1-4H3/t9-,14-/m1/s1
InChIKeyCFOFIFAEFJVEIA-YMTOWFKASA-N
MW362.29 g/mol
LogP3.75
Rot. Bonds3

About cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate

cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 170987144) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID170987144
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Namecis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@](OC)(c2ncc(Br)s2)CC1(C)C
InChIInChI=1S/C14H20BrNO3S/c1-13(2)8-14(19-4,12-16-7-10(15)20-12)6-5-9(13)11(17)18-3/h7,9H,5-6,8H2,1-4H3/t9-,14-/m1/s1
InChIKeyCFOFIFAEFJVEIA-YMTOWFKASA-N
XLogP3.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate (CID 170987144) is cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@](OC)(c2ncc(Br)s2)CC1(C)C.
What is the InChIKey of cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is CFOFIFAEFJVEIA-YMTOWFKASA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-13(2)8-14(19-4,12-16-7-10(15)20-12)6-5-9(13)11(17)18-3/h7,9H,5-6,8H2,1-4H3/t9-,14-/m1/s1.
What are the key properties of cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate?
cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 362.29 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,4R)-4-(5-bromo-1,3-thiazol-2-yl)-4-methoxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 170987144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).