tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate

C16H29NO3 — CID 106706973

IUPACtert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
SMILESCC1CCCC(NC(=O)CCC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C16H29NO3/c1-11-7-6-8-13(12(11)2)17-14(18)9-10-15(19)20-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,18)
InChIKeyBZFDOOWTJRFPQP-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate

tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate (PubChem CID 106706973) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
PubChem CID106706973
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
SMILESCC1CCCC(NC(=O)CCC(=O)OC(C)(C)C)C1C
InChIInChI=1S/C16H29NO3/c1-11-7-6-8-13(12(11)2)17-14(18)9-10-15(19)20-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,18)
InChIKeyBZFDOOWTJRFPQP-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-oxobutanoyl]amino]acetate
CID 7299825
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
5-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-5-oxopentanoic acid
CID 7317755
N-(2,3-dimethylcyclohexyl)tridecanamide
CID 57307251
ethyl 4-[(2,3-dimethylcyclopentyl)amino]-4-oxobutanoate
CID 64907131
N-(2,3-dimethylcyclohexyl)decanamide;ethane
CID 143436811
tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate
CID 94133529
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
methyl N-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]carbamate
CID 47303429
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 51671096
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-morpholin-4-yl-4-oxobutanamide
CID 28587516
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-morpholin-4-yl-4-oxobutanamide
CID 28587515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate (CID 106706973) is tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate is CC1CCCC(NC(=O)CCC(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate?
The InChIKey is BZFDOOWTJRFPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11-7-6-8-13(12(11)2)17-14(18)9-10-15(19)20-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate?
tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate has a molecular weight of 283.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate is sourced from PubChem (CID 106706973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).