[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid

C11H14FN3O2 — CID 118296358

IUPAC[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESNc1cc(F)ccc1N1CCC(NC(=O)O)C1
InChIInChI=1S/C11H14FN3O2/c12-7-1-2-10(9(13)5-7)15-4-3-8(6-15)14-11(16)17/h1-2,5,8,14H,3-4,6,13H2,(H,16,17)
InChIKeyZBQZVNASEJKAFJ-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.25
Rot. Bonds2

About [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid

[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 118296358) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
PubChem CID118296358
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
SMILESNc1cc(F)ccc1N1CCC(NC(=O)O)C1
InChIInChI=1S/C11H14FN3O2/c12-7-1-2-10(9(13)5-7)15-4-3-8(6-15)14-11(16)17/h1-2,5,8,14H,3-4,6,13H2,(H,16,17)
InChIKeyZBQZVNASEJKAFJ-UHFFFAOYSA-N
XLogP1.25
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-phenyloxamide
CID 95614867
1-(2-amino-4-fluorophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 63164395
1-(2-amino-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667409
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 63168620
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-5-fluoro-1-benzofuran-2-carboxamide
CID 86967753
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-methylpropanamide;dihydrochloride
CID 119883913
[1-(2-amino-4-fluorophenyl)piperidin-3-yl]methanol
CID 43590227
N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 114089074

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid (CID 118296358) is [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid is Nc1cc(F)ccc1N1CCC(NC(=O)O)C1.
What is the InChIKey of [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is ZBQZVNASEJKAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2/c12-7-1-2-10(9(13)5-7)15-4-3-8(6-15)14-11(16)17/h1-2,5,8,14H,3-4,6,13H2,(H,16,17).
What are the key properties of [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid?
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 239.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118296358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).