(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid

C11H14FN3O2 — CID 170309100

IUPAC(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(N2CCC[C@@H]2C(=O)O)c(F)c1N
InChIInChI=1S/C11H14FN3O2/c12-9-7(4-3-6(13)10(9)14)15-5-1-2-8(15)11(16)17/h3-4,8H,1-2,5,13-14H2,(H,16,17)/t8-/m1/s1
InChIKeyVWZPSQLOVXWDCL-MRVPVSSYSA-N
MW239.25 g/mol
LogP1.04
Rot. Bonds2

About (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid

(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 170309100) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID170309100
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(N2CCC[C@@H]2C(=O)O)c(F)c1N
InChIInChI=1S/C11H14FN3O2/c12-9-7(4-3-6(13)10(9)14)15-5-1-2-8(15)11(16)17/h3-4,8H,1-2,5,13-14H2,(H,16,17)/t8-/m1/s1
InChIKeyVWZPSQLOVXWDCL-MRVPVSSYSA-N
XLogP1.04
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 82538014
1-(4-carbamothioyl-2,3-difluorophenyl)pyrrolidine-2-carboxamide
CID 107934486
1-(2-carbamoyl-3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 79513371
1-(4-carbamoyl-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656956
1-(4-amino-2-fluorophenyl)pyrrolidine-2-carboxamide
CID 43123585
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
1-[5-amino-6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 22598679
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 170309100) is (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid is Nc1ccc(N2CCC[C@@H]2C(=O)O)c(F)c1N.
What is the InChIKey of (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VWZPSQLOVXWDCL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c12-9-7(4-3-6(13)10(9)14)15-5-1-2-8(15)11(16)17/h3-4,8H,1-2,5,13-14H2,(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-diamino-2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170309100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).