methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

C16H24O2 — CID 139211791

IUPACmethyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C[C@@H]1CC2C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H24O2/c1-18-16(17)15-8-11-6-12(15)7-14(11)13-5-9-2-3-10(13)4-9/h9-15H,2-8H2,1H3/t9-,10+,11-,12-,13?,14?,15?/m1/s1
InChIKeyRKRVXVDQGGWTND-YPDQTSSNSA-N
MW248.37 g/mol
LogP3.26
Rot. Bonds2

About methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 139211791) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID139211791
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C[C@H]2C[C@@H]1CC2C1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C16H24O2/c1-18-16(17)15-8-11-6-12(15)7-14(11)13-5-9-2-3-10(13)4-9/h9-15H,2-8H2,1H3/t9-,10+,11-,12-,13?,14?,15?/m1/s1
InChIKeyRKRVXVDQGGWTND-YPDQTSSNSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 139211791) is methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C[C@H]2C[C@@H]1CC2C1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RKRVXVDQGGWTND-YPDQTSSNSA-N. The full InChI is InChI=1S/C16H24O2/c1-18-16(17)15-8-11-6-12(15)7-14(11)13-5-9-2-3-10(13)4-9/h9-15H,2-8H2,1H3/t9-,10+,11-,12-,13?,14?,15?/m1/s1.
What are the key properties of methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 139211791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).