2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C15H17FN2O4 — CID 90756242

IUPAC2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)C(NCc2ccccc2)CC2C1C2(F)C(=O)O
InChIInChI=1S/C15H17FN2O4/c16-14(12(19)20)9-6-10(15(17,11(9)14)13(21)22)18-7-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7,17H2,(H,19,20)(H,21,22)
InChIKeyLHDUZDGNRABKBJ-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.37
Rot. Bonds5

About 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 90756242) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID90756242
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)C(NCc2ccccc2)CC2C1C2(F)C(=O)O
InChIInChI=1S/C15H17FN2O4/c16-14(12(19)20)9-6-10(15(17,11(9)14)13(21)22)18-7-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7,17H2,(H,19,20)(H,21,22)
InChIKeyLHDUZDGNRABKBJ-UHFFFAOYSA-N
XLogP0.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,4S,5R,6S)-2-amino-4-(benzylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 60096194
(1S,2S,5R,6S)-2-amino-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 9902134
(1S,2S,5R,6S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;hydrochloride
CID 9947471
(1S,2S,5R,6S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 9947472
(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylamino]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 11394777
Ethyl 2-[((1R)-1-phenylethyl)amino](2S,4R,6R)-2-(ethoxycarbonyl)4-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 66902736
Ethyl 2-[((1R)-1-phenylethyl)amino](2S,4S,6R)-2-(ethoxycarbonyl)-4-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 68009221
(1R,2R,3R)-3-[(4-fluorophenyl)methylamino]tricyclo[2.2.1.02,6]heptane-1,3-dicarboxylic acid
CID 69890630
3-[(4-Fluorophenyl)methylamino]tricyclo[2.2.1.02,6]heptane-1,3-dicarboxylic acid
CID 77737993
(1R,2R,3R,6R)-2-amino-3-[(3,4-dichlorophenyl)methylamino]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 89553967
(1S,2S,3S,5R,6S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 140274656
(1R,2R,3R,5R,6R)-2-amino-3-[2-(3,4-dichlorophenyl)ethylamino]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 153865879

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 90756242) is 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is NC1(C(=O)O)C(NCc2ccccc2)CC2C1C2(F)C(=O)O.
What is the InChIKey of 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is LHDUZDGNRABKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O4/c16-14(12(19)20)9-6-10(15(17,11(9)14)13(21)22)18-7-8-4-2-1-3-5-8/h1-5,9-11,18H,6-7,17H2,(H,19,20)(H,21,22).
What are the key properties of 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 308.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(benzylamino)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 90756242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).