1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H27NO3 — CID 103460264

IUPAC1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H27NO3/c1-4-14(2,3)11-16-12(17)10-15(13(18)19)8-6-5-7-9-15/h4-11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySNKMMAWTLNDDEV-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.96
Rot. Bonds6

About 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 103460264) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID103460264
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)CNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H27NO3/c1-4-14(2,3)11-16-12(17)10-15(13(18)19)8-6-5-7-9-15/h4-11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySNKMMAWTLNDDEV-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 65108421
1-[2-[(4-methoxy-2,2-dimethylbutyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 104623085
1-[2-[[2-(dimethylamino)-2-methylpropyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60940390
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106244318
1-[2-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63861747
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 62525180
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
1-[2-(2-acetamidoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43402208

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 103460264) is 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is CCC(C)(C)CNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is SNKMMAWTLNDDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-14(2,3)11-16-12(17)10-15(13(18)19)8-6-5-7-9-15/h4-11H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103460264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).