2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid

C12H19NO4 — CID 43209742

IUPAC2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H19NO4/c1-6(14)10(12(16)17)13-11(15)9-5-7-2-3-8(9)4-7/h6-10,14H,2-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyXUESRJXZITUNIY-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.37
Rot. Bonds4

About 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid

2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid (PubChem CID 43209742) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid
PubChem CID43209742
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C12H19NO4/c1-6(14)10(12(16)17)13-11(15)9-5-7-2-3-8(9)4-7/h6-10,14H,2-5H2,1H3,(H,13,15)(H,16,17)
InChIKeyXUESRJXZITUNIY-UHFFFAOYSA-N
XLogP0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-methylpentanoic acid
CID 43209835
(2S,3R)-3-hydroxy-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]butanoic acid
CID 93098157
3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid
CID 113424717
(2S,3R)-2-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104965754
N-(1-cyanoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365135
2-(bicyclo[2.2.1]heptane-2-carbonylamino)pentanoic acid
CID 43631080
N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3272708
N-(1-amino-3-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 65191228
(2R)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]-3-methylbutanoic acid
CID 119369099
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786792
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
N-(1-chlorobutan-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114294540

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid (CID 43209742) is 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid is CC(O)C(NC(=O)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid?
The InChIKey is XUESRJXZITUNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-6(14)10(12(16)17)13-11(15)9-5-7-2-3-8(9)4-7/h6-10,14H,2-5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid?
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 43209742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).