(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid

C13H16FN3O4 — CID 126842989

IUPAC(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid
SMILESN[C@H](C[C@H]1C[C@@H](C(=O)O)NN1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,9-11,16H,5-6,15H2,(H,18,19)(H,20,21)/t9-,10+,11-/m0/s1
InChIKeyCOEBKAANXPKJOJ-AXFHLTTASA-N
MW297.29 g/mol
LogP0.16
Rot. Bonds5

About (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid

(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid (PubChem CID 126842989) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid
PubChem CID126842989
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid
SMILESN[C@H](C[C@H]1C[C@@H](C(=O)O)NN1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,9-11,16H,5-6,15H2,(H,18,19)(H,20,21)/t9-,10+,11-/m0/s1
InChIKeyCOEBKAANXPKJOJ-AXFHLTTASA-N
XLogP0.16
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid (CID 126842989) is (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid is N[C@H](C[C@H]1C[C@@H](C(=O)O)NN1c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid?
The InChIKey is COEBKAANXPKJOJ-AXFHLTTASA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,9-11,16H,5-6,15H2,(H,18,19)(H,20,21)/t9-,10+,11-/m0/s1.
What are the key properties of (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid?
(3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)pyrazolidine-3-carboxylic acid is sourced from PubChem (CID 126842989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).