2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid

C16H27NO3 — CID 106489673

IUPAC2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
SMILESNCC(CC1CCC2(CCCCC2)O1)(C(=O)O)C1CC1
InChIInChI=1S/C16H27NO3/c17-11-16(14(18)19,12-4-5-12)10-13-6-9-15(20-13)7-2-1-3-8-15/h12-13H,1-11,17H2,(H,18,19)
InChIKeyXJXGJNGFKXFSKX-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.70
Rot. Bonds5

About 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid

2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid (PubChem CID 106489673) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
PubChem CID106489673
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
SMILESNCC(CC1CCC2(CCCCC2)O1)(C(=O)O)C1CC1
InChIInChI=1S/C16H27NO3/c17-11-16(14(18)19,12-4-5-12)10-13-6-9-15(20-13)7-2-1-3-8-15/h12-13H,1-11,17H2,(H,18,19)
InChIKeyXJXGJNGFKXFSKX-UHFFFAOYSA-N
XLogP2.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoate
CID 106489501
ethyl 2-(aminomethyl)-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butanoate
CID 106487561
1-oxaspiro[4.7]dodecan-2-ylmethanamine
CID 130583709
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclooctyl]methanamine
CID 102901881
[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)cyclohexyl]methanamine
CID 102900287
2-ethyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)butan-1-amine
CID 102896081
2-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propane-1,3-diol
CID 102902443
2-ethyl-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-ol
CID 102902006
2-(1-oxaspiro[4.5]decan-2-ylmethoxy)acetic acid
CID 102896245
2-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylcarbamoylamino)propanoic acid
CID 102896511
2-(3-chloro-2,2-dimethylpropyl)-1-oxaspiro[4.5]decane
CID 102902077

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid (CID 106489673) is 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid is NCC(CC1CCC2(CCCCC2)O1)(C(=O)O)C1CC1.
What is the InChIKey of 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid?
The InChIKey is XJXGJNGFKXFSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c17-11-16(14(18)19,12-4-5-12)10-13-6-9-15(20-13)7-2-1-3-8-15/h12-13H,1-11,17H2,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid?
2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid has a molecular weight of 281.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-cyclopropyl-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid is sourced from PubChem (CID 106489673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).