2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid

C17H31NO2 — CID 122128260

IUPAC2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC1CCCC12CCCCC2)C(=O)O
InChIInChI=1S/C17H31NO2/c1-3-16(4-2,15(19)20)13-18-14-9-8-12-17(14)10-6-5-7-11-17/h14,18H,3-13H2,1-2H3,(H,19,20)
InChIKeyXOPJTNJETTZVMC-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.97
Rot. Bonds6

About 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid

2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid (PubChem CID 122128260) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid
PubChem CID122128260
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC1CCCC12CCCCC2)C(=O)O
InChIInChI=1S/C17H31NO2/c1-3-16(4-2,15(19)20)13-18-14-9-8-12-17(14)10-6-5-7-11-17/h14,18H,3-13H2,1-2H3,(H,19,20)
InChIKeyXOPJTNJETTZVMC-UHFFFAOYSA-N
XLogP3.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[(spiro[3.5]nonan-2-ylamino)methyl]butanoic acid
CID 122128209
2,2-dimethyl-4-(spiro[4.5]decan-4-ylamino)butanoic acid
CID 122084464
2,2-dimethyl-3-(spiro[3.5]nonan-3-ylamino)propanamide
CID 106276191
2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 107175829
2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid
CID 122128820
2-[[(2-cyclopropylcyclohexyl)amino]methyl]-2-ethylbutanoic acid
CID 122128693
2-ethyl-2-[[(2-propan-2-ylcyclobutyl)amino]methyl]butanoic acid
CID 122128335
3-[(2,2-dimethylcyclopentyl)amino]-2,2-dimethylpropanoic acid
CID 79870141
2-[[(7,7-difluoro-1-bicyclo[4.1.0]heptanyl)methylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 166275972
2-[[(1-aminocyclobutanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308644
2-[[(2-cycloheptylacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115910343
2-ethyl-2-[[(2,4,4-trimethylcyclopentyl)amino]methyl]butanoic acid
CID 122128443

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid (CID 122128260) is 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid is CCC(CC)(CNC1CCCC12CCCCC2)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid?
The InChIKey is XOPJTNJETTZVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-16(4-2,15(19)20)13-18-14-9-8-12-17(14)10-6-5-7-11-17/h14,18H,3-13H2,1-2H3,(H,19,20).
What are the key properties of 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid?
2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid has a molecular weight of 281.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(spiro[4.5]decan-4-ylamino)methyl]butanoic acid is sourced from PubChem (CID 122128260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).