2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride

C12H22ClNO4 — CID 25090329

IUPAC2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
SMILESCC12CCC(C(NCC(=O)O)C1=O)C2(C)C.Cl.O
InChIInChI=1S/C12H19NO3.ClH.H2O/c1-11(2)7-4-5-12(11,3)10(16)9(7)13-6-8(14)15;;/h7,9,13H,4-6H2,1-3H3,(H,14,15);1H;1H2
InChIKeyPTFLMJYWKPNQKY-UHFFFAOYSA-N
MW279.76 g/mol
LogP0.65
Rot. Bonds3

About 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride

2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride (PubChem CID 25090329) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
PubChem CID25090329
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Name2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
SMILESCC12CCC(C(NCC(=O)O)C1=O)C2(C)C.Cl.O
InChIInChI=1S/C12H19NO3.ClH.H2O/c1-11(2)7-4-5-12(11,3)10(16)9(7)13-6-8(14)15;;/h7,9,13H,4-6H2,1-3H3,(H,14,15);1H;1H2
InChIKeyPTFLMJYWKPNQKY-UHFFFAOYSA-N
XLogP0.65
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride?
The IUPAC name of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride (CID 25090329) is 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride?
The canonical SMILES for 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride is CC12CCC(C(NCC(=O)O)C1=O)C2(C)C.Cl.O.
What is the InChIKey of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride?
The InChIKey is PTFLMJYWKPNQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.ClH.H2O/c1-11(2)7-4-5-12(11,3)10(16)9(7)13-6-8(14)15;;/h7,9,13H,4-6H2,1-3H3,(H,14,15);1H;1H2.
What are the key properties of 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride?
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride has a molecular weight of 279.76 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride is sourced from PubChem (CID 25090329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).