1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C15H27NO4 — CID 65108421

IUPAC1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCC(C)(O)CNC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H27NO4/c1-3-14(2,20)11-16-12(17)10-15(13(18)19)8-6-4-5-7-9-15/h20H,3-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXOYHNOKDLRZBLP-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.08
Rot. Bonds6

About 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 65108421) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID65108421
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESCCC(C)(O)CNC(=O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H27NO4/c1-3-14(2,20)11-16-12(17)10-15(13(18)19)8-6-4-5-7-9-15/h20H,3-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXOYHNOKDLRZBLP-UHFFFAOYSA-N
XLogP2.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,2-dimethylbutylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 103460264
1-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106244318
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-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
CID 114497614
1-[2-[(4-methoxy-2,2-dimethylbutyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 104623085
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-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-[3-(hydroxymethyl)pentan-3-ylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 62525180
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 65108421) is 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is CCC(C)(O)CNC(=O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is XOYHNOKDLRZBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-3-14(2,20)11-16-12(17)10-15(13(18)19)8-6-4-5-7-9-15/h20H,3-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 285.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-hydroxy-2-methylbutyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65108421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).