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

C14H23NO — CID 170439862

IUPAC1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
SMILESCC(=O)[C@H]1CCC[C@]2(C1)[C@H]1CC[C@H](C1)[C@H]2N
InChIInChI=1S/C14H23NO/c1-9(16)11-3-2-6-14(8-11)12-5-4-10(7-12)13(14)15/h10-13H,2-8,15H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyAULRWUANYJDWLJ-HTOAHKCRSA-N
MW221.34 g/mol
LogP2.51
Rot. Bonds1

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

1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone (PubChem CID 170439862) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
PubChem CID170439862
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
SMILESCC(=O)[C@H]1CCC[C@]2(C1)[C@H]1CC[C@H](C1)[C@H]2N
InChIInChI=1S/C14H23NO/c1-9(16)11-3-2-6-14(8-11)12-5-4-10(7-12)13(14)15/h10-13H,2-8,15H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyAULRWUANYJDWLJ-HTOAHKCRSA-N
XLogP2.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
ethyl (1'S,2S,3S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
CID 170440321
[(1S,2R,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone
CID 170440022
[(1'S,2R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]-morpholin-4-ylmethanone
CID 167144777
(1R,2R,3S,3'S,4S)-3'-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 164833722
(2S,3R,3'S,4S)-3'-ethylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439902
[(1S,1'S,2R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]methanol
CID 170440223
(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439997
(1R,2R,3R,3'R,4S)-3'-propylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439838

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone?
The IUPAC name of 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone (CID 170439862) is 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone.
What is the SMILES notation for 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone?
The canonical SMILES for 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone is CC(=O)[C@H]1CCC[C@]2(C1)[C@H]1CC[C@H](C1)[C@H]2N.
What is the InChIKey of 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone?
The InChIKey is AULRWUANYJDWLJ-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H23NO/c1-9(16)11-3-2-6-14(8-11)12-5-4-10(7-12)13(14)15/h10-13H,2-8,15H2,1H3/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone?
1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone has a molecular weight of 221.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone is sourced from PubChem (CID 170439862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).