2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid

C15H25NO2 — CID 149119324

IUPAC2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid
SMILESC[C@H]1CCC2[C@@H]([C@H](C)[C@]2(CN)CC(=O)O)C12CC2
InChIInChI=1S/C15H25NO2/c1-9-3-4-11-13(14(9)5-6-14)10(2)15(11,8-16)7-12(17)18/h9-11,13H,3-8,16H2,1-2H3,(H,17,18)/t9-,10-,11?,13+,15+/m0/s1
InChIKeyQZFAXYQMLLMJRC-OQNHRQIISA-N
MW251.37 g/mol
LogP2.50
Rot. Bonds3

About 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid

2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid (PubChem CID 149119324) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid
PubChem CID149119324
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid
SMILESC[C@H]1CCC2[C@@H]([C@H](C)[C@]2(CN)CC(=O)O)C12CC2
InChIInChI=1S/C15H25NO2/c1-9-3-4-11-13(14(9)5-6-14)10(2)15(11,8-16)7-12(17)18/h9-11,13H,3-8,16H2,1-2H3,(H,17,18)/t9-,10-,11?,13+,15+/m0/s1
InChIKeyQZFAXYQMLLMJRC-OQNHRQIISA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid with MolForge

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Related Compounds

2-[2-(aminomethyl)-6-fluoro-7-methyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355861
2-[2-(aminomethyl)-6-propan-2-yl-2-tricyclo[4.3.1.03,10]decanyl]acetic acid
CID 134356016
2-[(1S,2S)-1-(aminomethyl)-2-methylcyclobutyl]acetic acid
CID 57289063
2-[11-(aminomethyl)-11-bicyclo[4.4.1]undecanyl]acetic acid
CID 19361927
2-[2-(aminomethyl)-7-methylidene-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134356007
2-[(1R,2S,3S,10S)-2-(aminomethyl)-2-tricyclo[4.3.1.03,10]decanyl]acetic acid
CID 146300472
2-[2-(aminomethyl)-7-ethyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355878
2-[2-(aminomethyl)-8-fluoro-7-methyl-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 167169039
2-[(1R)-1-amino-2-methylcyclopropyl]acetic acid
CID 171036084
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304
2-[1-(aminomethyl)-2,2,6-trimethylcyclohexyl]acetic acid
CID 83909857
2-[2-(aminomethyl)-6-fluoro-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
CID 134355859

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid?
The IUPAC name of 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid (CID 149119324) is 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid?
The canonical SMILES for 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid is C[C@H]1CCC2[C@@H]([C@H](C)[C@]2(CN)CC(=O)O)C12CC2.
What is the InChIKey of 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid?
The InChIKey is QZFAXYQMLLMJRC-OQNHRQIISA-N. The full InChI is InChI=1S/C15H25NO2/c1-9-3-4-11-13(14(9)5-6-14)10(2)15(11,8-16)7-12(17)18/h9-11,13H,3-8,16H2,1-2H3,(H,17,18)/t9-,10-,11?,13+,15+/m0/s1.
What are the key properties of 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid?
2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid has a molecular weight of 251.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,7R,8S)-7-(aminomethyl)-3,8-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopropane]-7-yl]acetic acid is sourced from PubChem (CID 149119324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).