2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid

C14H21NO4 — CID 70982468

IUPAC2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid
SMILESCC1(C)C2C=CC(C)(N(CC(=O)O)CC(=O)O)C1C2
InChIInChI=1S/C14H21NO4/c1-13(2)9-4-5-14(3,10(13)6-9)15(7-11(16)17)8-12(18)19/h4-5,9-10H,6-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKZLRTQSQKLMXSW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.45
Rot. Bonds5

About 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid

2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid (PubChem CID 70982468) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid
PubChem CID70982468
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid
SMILESCC1(C)C2C=CC(C)(N(CC(=O)O)CC(=O)O)C1C2
InChIInChI=1S/C14H21NO4/c1-13(2)9-4-5-14(3,10(13)6-9)15(7-11(16)17)8-12(18)19/h4-5,9-10H,6-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKZLRTQSQKLMXSW-UHFFFAOYSA-N
XLogP1.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid (CID 70982468) is 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid is CC1(C)C2C=CC(C)(N(CC(=O)O)CC(=O)O)C1C2.
What is the InChIKey of 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid?
The InChIKey is KZLRTQSQKLMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-13(2)9-4-5-14(3,10(13)6-9)15(7-11(16)17)8-12(18)19/h4-5,9-10H,6-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid?
2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid has a molecular weight of 267.32 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)amino]acetic acid is sourced from PubChem (CID 70982468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).