4-(2-cyclohexylethylamino)-4-oxobutanoic acid

C12H21NO3 — CID 60919559

IUPAC4-(2-cyclohexylethylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCC1CCCCC1
InChIInChI=1S/C12H21NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyNUICYKNSOCACLE-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.94
Rot. Bonds6

About 4-(2-cyclohexylethylamino)-4-oxobutanoic acid

4-(2-cyclohexylethylamino)-4-oxobutanoic acid (PubChem CID 60919559) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(2-cyclohexylethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-cyclohexylethylamino)-4-oxobutanoic acid
PubChem CID60919559
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(2-cyclohexylethylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCC1CCCCC1
InChIInChI=1S/C12H21NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyNUICYKNSOCACLE-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-cyclodecylpropylamino)-4-oxobutanoic acid
CID 146506489
3-(4-cyclohexylbutanoylamino)propanoic acid
CID 43241269
6-(3-cyclopentylpropanoylamino)hexanoic acid
CID 16784943
7-(3-cyclopentylpropanoylamino)heptanoic acid
CID 24697400
4-chloro-N-(2-cyclopentylethyl)butanamide
CID 63307990
6-(4-cyclopentylbutanoylamino)hexanoic acid
CID 119220158
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740
N-(2-chloroethyl)-3-cyclohexylpropanamide
CID 61288292
N-(2-cyclohexylethyl)-3-piperidin-2-ylpropanamide
CID 62210016
3-cyclopentyl-N-[7-(3-cyclopentylpropanoylamino)heptyl]propanamide
CID 5183874
2-(4-cyclohexylbutanoylamino)acetic acid
CID 15704415
2-chloro-N-(2-cyclobutylethyl)acetamide
CID 115879965

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-cyclohexylethylamino)-4-oxobutanoic acid (CID 60919559) is 4-(2-cyclohexylethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-cyclohexylethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-cyclohexylethylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NCCC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethylamino)-4-oxobutanoic acid?
The InChIKey is NUICYKNSOCACLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c14-11(6-7-12(15)16)13-9-8-10-4-2-1-3-5-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 4-(2-cyclohexylethylamino)-4-oxobutanoic acid?
4-(2-cyclohexylethylamino)-4-oxobutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 60919559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).