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

C15H25NO2 — CID 170440321

IUPACethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C1)C1CCC(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-PMHIFUKMSA-N
MW251.37 g/mol
LogP2.48
Rot. Bonds2

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

ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate (PubChem CID 170440321) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
PubChem CID170440321
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C1)C1CCC(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-PMHIFUKMSA-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 (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate with MolForge

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Related Compounds

ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
CID 170440032
ethyl (1'S,2S,3R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
CID 167144778
1-[(1S,1'R,2R,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
CID 170439845
(1R,1'R,2S,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxamide
CID 164833596
(2S,3R,3'S,4S)-3'-ethylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439902
[(1S,2R,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone
CID 170440022
(2S,3R,3'R,4S)-3'-propylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439916
(1R,2R,3S,3'S,4S)-3'-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 164833722
[(1S,1'S,2R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]methanol
CID 170440223
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
ethyl 1-oxaspiro[4.5]decane-7-carboxylate
CID 70215305
(1S,2'S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,4'-cyclopentane]-1',2'-diol
CID 170440355

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate (CID 170440321) is ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate is CCOC(=O)[C@H]1CCC[C@]2(C1)C1CCC(C1)[C@@H]2N.
What is the InChIKey of ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
The InChIKey is XWARJTNHYMDMEH-PMHIFUKMSA-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 (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate?
ethyl (1'S,2S,3S)-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 (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 170440321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).