(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H12N2O4 — CID 101002434

IUPAC(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESNCC[C@H]1O[C@@H]2CC(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6-,7+/m1/s1
InChIKeyBONQGFBLZGPXMG-QXRNQMCJSA-N
MW200.19 g/mol
LogP-1.25
Rot. Bonds3

About (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 101002434) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID101002434
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESNCC[C@H]1O[C@@H]2CC(=O)N2[C@@H]1C(=O)O
InChIInChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6-,7+/m1/s1
InChIKeyBONQGFBLZGPXMG-QXRNQMCJSA-N
XLogP-1.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167
sodium 3-(2-hydroxyethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23708489
3-(methoxymethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22748563
(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 5460408
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 22748566
(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67610864
(5S)-3-methyl-4,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70507843
(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 25201844
3-[2-[(2-aminoacetyl)amino]ethylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 162890309
azane;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24721216
CID 131866551
CID 131866551
1-(2-aminoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 71757801

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 101002434) is (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is NCC[C@H]1O[C@@H]2CC(=O)N2[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BONQGFBLZGPXMG-QXRNQMCJSA-N. The full InChI is InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6-,7+/m1/s1.
What are the key properties of (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-(2-aminoethyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 101002434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).