2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid

C12H20N2O4 — CID 10890515

IUPAC2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C2CCC(CC2)[C@@H]1NCC(=O)O
InChIInChI=1S/C12H20N2O4/c15-9(16)5-13-11-7-1-2-8(4-3-7)12(11)14-6-10(17)18/h7-8,11-14H,1-6H2,(H,15,16)(H,17,18)/t7?,8?,11-,12+
InChIKeyZIYCNHNFEGEVEP-MRUWNMPWSA-N
MW256.30 g/mol
LogP-0.11
Rot. Bonds6

About 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid

2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid (PubChem CID 10890515) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid
PubChem CID10890515
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1C2CCC(CC2)[C@@H]1NCC(=O)O
InChIInChI=1S/C12H20N2O4/c15-9(16)5-13-11-7-1-2-8(4-3-7)12(11)14-6-10(17)18/h7-8,11-14H,1-6H2,(H,15,16)(H,17,18)/t7?,8?,11-,12+
InChIKeyZIYCNHNFEGEVEP-MRUWNMPWSA-N
XLogP-0.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid (CID 10890515) is 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid is O=C(O)CN[C@@H]1C2CCC(CC2)[C@@H]1NCC(=O)O.
What is the InChIKey of 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid?
The InChIKey is ZIYCNHNFEGEVEP-MRUWNMPWSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-9(16)5-13-11-7-1-2-8(4-3-7)12(11)14-6-10(17)18/h7-8,11-14H,1-6H2,(H,15,16)(H,17,18)/t7?,8?,11-,12+.
What are the key properties of 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid?
2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid has a molecular weight of 256.30 g/mol, XLogP of -0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-(carboxymethylamino)-2-bicyclo[2.2.2]octanyl]amino]acetic acid is sourced from PubChem (CID 10890515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).