3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid

C15H26N2O3 — CID 65263860

IUPAC3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCC1CC=CCC1)C(C)(C)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-14(2,12(18)19)15(3,4)17-13(20)16-10-11-8-6-5-7-9-11/h5-6,11H,7-10H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyBRGDDOOANGMMNJ-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.53
Rot. Bonds5

About 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid

3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65263860) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65263860
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCC1CC=CCC1)C(C)(C)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-14(2,12(18)19)15(3,4)17-13(20)16-10-11-8-6-5-7-9-11/h5-6,11H,7-10H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyBRGDDOOANGMMNJ-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid with MolForge

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-propylurea
CID 89090826
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266531
4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76929527
N-(cyclohex-3-en-1-ylmethyl)-2,2,2-trifluoroacetamide
CID 54046672
3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265907
(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 107827339
methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate
CID 112617086
3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266295
2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid
CID 114994714
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-N,N-dimethylpropanamide
CID 60591653
3-(cyclohex-3-en-1-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 106185997
2,2,3-trimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 65264201

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid (CID 65263860) is 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)NCC1CC=CCC1)C(C)(C)C(=O)O.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is BRGDDOOANGMMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-14(2,12(18)19)15(3,4)17-13(20)16-10-11-8-6-5-7-9-11/h5-6,11H,7-10H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65263860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).