trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

C16H22BrNO3S — CID 118008708

IUPACtrans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1nc(C2CCOCC2)sc1Br
InChIInChI=1S/C16H22BrNO3S/c1-20-16(19)12-5-3-2-4-11(12)13-14(17)22-15(18-13)10-6-8-21-9-7-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyUCCAAJWRVHNIAQ-VXGBXAGGSA-N
MW388.33 g/mol
LogP4.25
Rot. Bonds3

About trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (PubChem CID 118008708) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
PubChem CID118008708
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Nametrans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1c1nc(C2CCOCC2)sc1Br
InChIInChI=1S/C16H22BrNO3S/c1-20-16(19)12-5-3-2-4-11(12)13-14(17)22-15(18-13)10-6-8-21-9-7-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeyUCCAAJWRVHNIAQ-VXGBXAGGSA-N
XLogP4.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate (CID 118008708) is trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1c1nc(C2CCOCC2)sc1Br.
What is the InChIKey of trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
The InChIKey is UCCAAJWRVHNIAQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-20-16(19)12-5-3-2-4-11(12)13-14(17)22-15(18-13)10-6-8-21-9-7-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate has a molecular weight of 388.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[5-bromo-2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118008708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).