3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid

C12H16N2O3 — CID 22147204

IUPAC3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(NCc2ccccc2)C1
InChIInChI=1S/C12H16N2O3/c15-11-8-14(12(16)17)7-10(11)13-6-9-4-2-1-3-5-9/h1-5,10-11,13,15H,6-8H2,(H,16,17)
InChIKeyDJVRJOHZJRXJNI-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.50
Rot. Bonds3

About 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid

3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 22147204) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID22147204
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(O)C(NCc2ccccc2)C1
InChIInChI=1S/C12H16N2O3/c15-11-8-14(12(16)17)7-10(11)13-6-9-4-2-1-3-5-9/h1-5,10-11,13,15H,6-8H2,(H,16,17)
InChIKeyDJVRJOHZJRXJNI-UHFFFAOYSA-N
XLogP0.50
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid (CID 22147204) is 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid is O=C(O)N1CC(O)C(NCc2ccccc2)C1.
What is the InChIKey of 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is DJVRJOHZJRXJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-11-8-14(12(16)17)7-10(11)13-6-9-4-2-1-3-5-9/h1-5,10-11,13,15H,6-8H2,(H,16,17).
What are the key properties of 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid?
3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22147204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).