ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate

C15H25NO2 — CID 170440032

IUPACethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@]2(C1)[C@@H]1CC[C@@H](C1)[C@@H]2N
InChIInChI=1S/C15H25NO2/c1-2-18-14(17)11-4-3-7-15(9-11)12-6-5-10(8-12)13(15)16/h10-13H,2-9,16H2,1H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyXWARJTNHYMDMEH-IHWVXMPCSA-N
MW251.37 g/mol
LogP2.48
Rot. Bonds2

About ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate

ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate (PubChem CID 170440032) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
PubChem CID170440032
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@]2(C1)[C@@H]1CC[C@@H](C1)[C@@H]2N
InChIInChI=1S/C15H25NO2/c1-2-18-14(17)11-4-3-7-15(9-11)12-6-5-10(8-12)13(15)16/h10-13H,2-9,16H2,1H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyXWARJTNHYMDMEH-IHWVXMPCSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
The IUPAC name of ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate (CID 170440032) is ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
The canonical SMILES for ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate is CCOC(=O)[C@@H]1CCC[C@@]2(C1)[C@@H]1CC[C@@H](C1)[C@@H]2N.
What is the InChIKey of ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
The InChIKey is XWARJTNHYMDMEH-IHWVXMPCSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-18-14(17)11-4-3-7-15(9-11)12-6-5-10(8-12)13(15)16/h10-13H,2-9,16H2,1H3/t10-,11+,12+,13-,15+/m0/s1.
What are the key properties of ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 170440032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).