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

C8H12N2O3S — CID 70488805

IUPAC(5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESNCCC1(C(=O)O)CN2C(=O)C[C@H]2S1
InChIInChI=1S/C8H12N2O3S/c9-2-1-8(7(12)13)4-10-5(11)3-6(10)14-8/h6H,1-4,9H2,(H,12,13)/t6-,8?/m1/s1
InChIKeyQQJNOKCPAHDKFB-XPJFZRNWSA-N
MW216.26 g/mol
LogP-0.54
Rot. Bonds3

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

(5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70488805) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70488805
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESNCCC1(C(=O)O)CN2C(=O)C[C@H]2S1
InChIInChI=1S/C8H12N2O3S/c9-2-1-8(7(12)13)4-10-5(11)3-6(10)14-8/h6H,1-4,9H2,(H,12,13)/t6-,8?/m1/s1
InChIKeyQQJNOKCPAHDKFB-XPJFZRNWSA-N
XLogP-0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70488805) is (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is NCCC1(C(=O)O)CN2C(=O)C[C@H]2S1.
What is the InChIKey of (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is QQJNOKCPAHDKFB-XPJFZRNWSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-2-1-8(7(12)13)4-10-5(11)3-6(10)14-8/h6H,1-4,9H2,(H,12,13)/t6-,8?/m1/s1.
What are the key properties of (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70488805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).