3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H24N2O4 — CID 115965948

IUPAC3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(O)C1CCN(C(=O)NC2C3CCC(C3)C2C(=O)O)C1
InChIInChI=1S/C15H24N2O4/c1-8(18)11-4-5-17(7-11)15(21)16-13-10-3-2-9(6-10)12(13)14(19)20/h8-13,18H,2-7H2,1H3,(H,16,21)(H,19,20)
InChIKeyWHBCUENSDRTWJX-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.90
Rot. Bonds3

About 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 115965948) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID115965948
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(O)C1CCN(C(=O)NC2C3CCC(C3)C2C(=O)O)C1
InChIInChI=1S/C15H24N2O4/c1-8(18)11-4-5-17(7-11)15(21)16-13-10-3-2-9(6-10)12(13)14(19)20/h8-13,18H,2-7H2,1H3,(H,16,21)(H,19,20)
InChIKeyWHBCUENSDRTWJX-UHFFFAOYSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 115965948) is 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(O)C1CCN(C(=O)NC2C3CCC(C3)C2C(=O)O)C1.
What is the InChIKey of 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WHBCUENSDRTWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-8(18)11-4-5-17(7-11)15(21)16-13-10-3-2-9(6-10)12(13)14(19)20/h8-13,18H,2-7H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 115965948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).