(1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C10H11NO6 — CID 57070876

IUPAC(1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)C(=CC(=O)O)C[C@@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C10H11NO6/c11-10(9(16)17)3(2-5(12)13)1-4-6(7(4)10)8(14)15/h2,4,6-7H,1,11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,6-,7+,10+/m1/s1
InChIKeyUDTBDLRBABCARM-KMPDEGCQSA-N
MW241.20 g/mol
LogP-0.87
Rot. Bonds3

About (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 57070876) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID57070876
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name(1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@@]1(C(=O)O)C(=CC(=O)O)C[C@@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C10H11NO6/c11-10(9(16)17)3(2-5(12)13)1-4-6(7(4)10)8(14)15/h2,4,6-7H,1,11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,6-,7+,10+/m1/s1
InChIKeyUDTBDLRBABCARM-KMPDEGCQSA-N
XLogP-0.87
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 57070876) is (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@@]1(C(=O)O)C(=CC(=O)O)C[C@@H]2[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is UDTBDLRBABCARM-KMPDEGCQSA-N. The full InChI is InChI=1S/C10H11NO6/c11-10(9(16)17)3(2-5(12)13)1-4-6(7(4)10)8(14)15/h2,4,6-7H,1,11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,6-,7+,10+/m1/s1.
What are the key properties of (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 241.20 g/mol, XLogP of -0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R)-2-amino-3-(carboxymethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 57070876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).