2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid

C13H21NO4 — CID 67796258

IUPAC2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(N(C(=O)O)C(C)(C)C)C(C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-8-5-6-9(11(15)16)10(7-8)14(12(17)18)13(2,3)4/h7,9-10H,5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyUUNRNSGEWLWEQZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.57
Rot. Bonds2

About 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid

2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 67796258) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID67796258
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC(N(C(=O)O)C(C)(C)C)C(C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-8-5-6-9(11(15)16)10(7-8)14(12(17)18)13(2,3)4/h7,9-10H,5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyUUNRNSGEWLWEQZ-UHFFFAOYSA-N
XLogP2.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 67796258) is 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CC(N(C(=O)O)C(C)(C)C)C(C(=O)O)CC1.
What is the InChIKey of 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UUNRNSGEWLWEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8-5-6-9(11(15)16)10(7-8)14(12(17)18)13(2,3)4/h7,9-10H,5-6H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid?
2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(carboxy)amino]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 67796258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).