(1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C13H16FN3O2 — CID 138596011

IUPAC(1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESNc1cc(F)ccc1NC[C@@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C13H16FN3O2/c14-8-1-2-11(10(15)4-8)16-5-12-9-3-7(9)6-17(12)13(18)19/h1-2,4,7,9,12,16H,3,5-6,15H2,(H,18,19)/t7-,9-,12+/m0/s1
InChIKeyRDGGTQFAGUOSQB-QOSJWCAFSA-N
MW265.29 g/mol
LogP1.82
Rot. Bonds3

About (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 138596011) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID138596011
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name(1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESNc1cc(F)ccc1NC[C@@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C13H16FN3O2/c14-8-1-2-11(10(15)4-8)16-5-12-9-3-7(9)6-17(12)13(18)19/h1-2,4,7,9,12,16H,3,5-6,15H2,(H,18,19)/t7-,9-,12+/m0/s1
InChIKeyRDGGTQFAGUOSQB-QOSJWCAFSA-N
XLogP1.82
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.82
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

2-(2-amino-4-fluoroanilino)-N-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 68856437
1-N-(cyclohexylmethyl)-4-fluorobenzene-1,2-diamine
CID 43371532
(2-amino-4-fluorophenyl)carbamic acid
CID 22318019
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
N-(2-amino-4-fluorophenyl)adamantane-1-carboxamide
CID 16773628
1-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-fluorobenzene-1,2-diamine
CID 66396180
N-(2-amino-4-fluorophenyl)-2,2-dimethylbutanamide
CID 28691399
2-(2-amino-4-fluoroanilino)-N-tert-butylacetamide
CID 115355980
N-(2-amino-4-fluorophenyl)-2-(2,5-difluorophenyl)sulfanylacetamide
CID 43519004
N-[[(1S,2S,5R)-3-[2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]naphthalene-1-carboxamide
CID 87229961
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 138596011) is (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is Nc1cc(F)ccc1NC[C@@H]1[C@H]2C[C@H]2CN1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is RDGGTQFAGUOSQB-QOSJWCAFSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-8-1-2-11(10(15)4-8)16-5-12-9-3-7(9)6-17(12)13(18)19/h1-2,4,7,9,12,16H,3,5-6,15H2,(H,18,19)/t7-,9-,12+/m0/s1.
What are the key properties of (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(2-amino-4-fluoroanilino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 138596011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).