1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C14H22N2O3 — CID 62651646

IUPAC1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC#N)NC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H22N2O3/c1-2-11(6-9-15)16-12(17)10-14(13(18)19)7-4-3-5-8-14/h11H,2-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeyOJQWOHDRGOGJJJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.22
Rot. Bonds6

About 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 62651646) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID62651646
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCC(CC#N)NC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H22N2O3/c1-2-11(6-9-15)16-12(17)10-14(13(18)19)7-4-3-5-8-14/h11H,2-8,10H2,1H3,(H,16,17)(H,18,19)
InChIKeyOJQWOHDRGOGJJJ-UHFFFAOYSA-N
XLogP2.22
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-oxo-2-(pentan-3-ylamino)ethyl]cyclopentane-1-carboxylic acid
CID 43396421
2-(1-aminocyclopentyl)-N-(1-cyanobutan-2-yl)acetamide
CID 64679480
1-[2-(hexan-3-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 62119087
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
2-[1-(aminomethyl)cyclobutyl]-N-(1-cyanobutan-2-yl)acetamide
CID 81168477
1-[2-(octan-4-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106019129
1-[2-(octan-4-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 106019145
1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62667350
1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106344050
1-[2-(2-cyanoethylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867554
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43578366
CID 89009885
CID 89009885

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 62651646) is 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is CCC(CC#N)NC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is OJQWOHDRGOGJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-2-11(6-9-15)16-12(17)10-14(13(18)19)7-4-3-5-8-14/h11H,2-8,10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyanobutan-2-ylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62651646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).