methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate

C11H18O2 — CID 11367388

IUPACmethyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H18O2/c1-13-11(12)5-4-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1
InChIKeyNBSXOFCNTAKEFX-IVZWLZJFSA-N
MW182.26 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate

methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 11367388) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID11367388
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)CC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C11H18O2/c1-13-11(12)5-4-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1
InChIKeyNBSXOFCNTAKEFX-IVZWLZJFSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate with MolForge

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Related Compounds

ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
methyl 3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]propanoate
CID 63684175
methyl 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(2-methoxyethyl)amino]propanoate
CID 78959054
2-prop-2-enoyloxyethyl 3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 158227585
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
2-(2-bicyclo[2.2.1]heptanyl)ethyl-methoxysilane
CID 173472189
3-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-N-methylpropanamide
CID 71938759
methyl 2-(2-bicyclo[2.2.1]heptanylamino)acetate
CID 61309137
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
1-(2-bicyclo[2.2.1]heptanyl)hept-6-en-3-one
CID 89406608
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 11367388) is methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate is COC(=O)CC[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is NBSXOFCNTAKEFX-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H18O2/c1-13-11(12)5-4-10-7-8-2-3-9(10)6-8/h8-10H,2-7H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate?
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 182.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 11367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).