6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C16H26N2O4 — CID 119175390

IUPAC6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)(C)CC(=O)NCC(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C16H26N2O4/c1-15(2,3)9-12(19)17-10-13(20)18-6-4-16(5-7-18)8-11(16)14(21)22/h11H,4-10H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyUYTCWNNDLBMCEB-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.25
Rot. Bonds4

About 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175390) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175390
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)(C)CC(=O)NCC(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C16H26N2O4/c1-15(2,3)9-12(19)17-10-13(20)18-6-4-16(5-7-18)8-11(16)14(21)22/h11H,4-10H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyUYTCWNNDLBMCEB-UHFFFAOYSA-N
XLogP1.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5S)-6,6-dimethyl-3-(3-methyl-N-(trifluoroacetyl)-L-valyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 163226911
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(2,2-dimethylpropanoyl)piperidin-4-yl]acetic acid
CID 28959631
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetic acid
CID 28959634
Nirmatrelvir Impurity 15
CID 162368209
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 162442830
(1R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 163226836
(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166156889
(1R,2S,5S)-3-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166157293
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 167065179
(1R,2S,5S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 167065180
(2S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 167207035
(1R,2S)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 167278851

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175390) is 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C)(C)CC(=O)NCC(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is UYTCWNNDLBMCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-15(2,3)9-12(19)17-10-13(20)18-6-4-16(5-7-18)8-11(16)14(21)22/h11H,4-10H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3-dimethylbutanoylamino)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).