3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid

C13H19NO4 — CID 113424717

IUPAC3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1C2C3CCC(C3)C12)C(=O)O
InChIInChI=1S/C13H19NO4/c1-5(15)11(13(17)18)14-12(16)10-8-6-2-3-7(4-6)9(8)10/h5-11,15H,2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyXKEVYLIYBPWSMU-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.23
Rot. Bonds4

About 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid

3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid (PubChem CID 113424717) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid
PubChem CID113424717
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1C2C3CCC(C3)C12)C(=O)O
InChIInChI=1S/C13H19NO4/c1-5(15)11(13(17)18)14-12(16)10-8-6-2-3-7(4-6)9(8)10/h5-11,15H,2-4H2,1H3,(H,14,16)(H,17,18)
InChIKeyXKEVYLIYBPWSMU-UHFFFAOYSA-N
XLogP0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid
CID 43209742
(2R)-4-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)pentanoic acid
CID 103804245
(2S,3R)-3-hydroxy-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]butanoic acid
CID 93098157
3-hydroxy-2-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824297
3-cyclopropyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)propanoic acid
CID 113354348
(2S,3R)-2-[(3-aminocyclopentanecarbonyl)amino]-3-hydroxybutanoic acid
CID 104965247
2-[(4-tert-butylcyclohexanecarbonyl)amino]-3-hydroxybutanoic acid
CID 43238721
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104965754
(2S,3R)-3-hydroxy-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 104964524
N-[(2S)-1-hydroxybutan-2-yl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 105343021
(1S,2S,3S,4S)-2-N,3-N-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98532767
N-(1-piperidin-3-ylethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide;hydrochloride
CID 119474123

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid (CID 113424717) is 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid is CC(O)C(NC(=O)C1C2C3CCC(C3)C12)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid?
The InChIKey is XKEVYLIYBPWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5(15)11(13(17)18)14-12(16)10-8-6-2-3-7(4-6)9(8)10/h5-11,15H,2-4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid?
3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid is sourced from PubChem (CID 113424717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).