(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H22N2O4 — CID 67908730

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC3CCNC3)C[C@H]12
InChIInChI=1S/C15H22N2O4/c1-8(18)12-11-6-10(3-2-9-4-5-16-7-9)13(15(20)21)17(11)14(12)19/h8-9,11-12,16,18H,2-7H2,1H3,(H,20,21)/t8-,9?,11-,12-/m1/s1
InChIKeyAKLSALBMESDAGT-YQVNBYIFSA-N
MW294.35 g/mol
LogP0.33
Rot. Bonds5

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67908730) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67908730
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC3CCNC3)C[C@H]12
InChIInChI=1S/C15H22N2O4/c1-8(18)12-11-6-10(3-2-9-4-5-16-7-9)13(15(20)21)17(11)14(12)19/h8-9,11-12,16,18H,2-7H2,1H3,(H,20,21)/t8-,9?,11-,12-/m1/s1
InChIKeyAKLSALBMESDAGT-YQVNBYIFSA-N
XLogP0.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67908730) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CCC3CCNC3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AKLSALBMESDAGT-YQVNBYIFSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-8(18)12-11-6-10(3-2-9-4-5-16-7-9)13(15(20)21)17(11)14(12)19/h8-9,11-12,16,18H,2-7H2,1H3,(H,20,21)/t8-,9?,11-,12-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-pyrrolidin-3-ylethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).