(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid

C13H18FN3O2 — CID 68989804

IUPAC(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](CCNc2ccccc2F)C1
InChIInChI=1S/C13H18FN3O2/c14-11-3-1-2-4-12(11)16-6-5-10-9-17(13(18)19)8-7-15-10/h1-4,10,15-16H,5-9H2,(H,18,19)/t10-/m1/s1
InChIKeyDKWQUIMSRCPVQX-SNVBAGLBSA-N
MW267.30 g/mol
LogP1.58
Rot. Bonds4

About (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid

(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid (PubChem CID 68989804) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid
PubChem CID68989804
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](CCNc2ccccc2F)C1
InChIInChI=1S/C13H18FN3O2/c14-11-3-1-2-4-12(11)16-6-5-10-9-17(13(18)19)8-7-15-10/h1-4,10,15-16H,5-9H2,(H,18,19)/t10-/m1/s1
InChIKeyDKWQUIMSRCPVQX-SNVBAGLBSA-N
XLogP1.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid (CID 68989804) is (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](CCNc2ccccc2F)C1.
What is the InChIKey of (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid?
The InChIKey is DKWQUIMSRCPVQX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18FN3O2/c14-11-3-1-2-4-12(11)16-6-5-10-9-17(13(18)19)8-7-15-10/h1-4,10,15-16H,5-9H2,(H,18,19)/t10-/m1/s1.
What are the key properties of (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid?
(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68989804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).