(5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H17FN2O4 — CID 15117398

IUPAC(5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CC(F)CN3)C[C@H]12
InChIInChI=1S/C13H17FN2O4/c1-5(17)10-9-3-7(8-2-6(14)4-15-8)11(13(19)20)16(9)12(10)18/h5-6,8-10,15,17H,2-4H2,1H3,(H,19,20)/t5-,6?,8+,9-,10-/m1/s1
InChIKeyUUKCKDNQTZNRSG-VXHFQROSSA-N
MW284.29 g/mol
LogP-0.36
Rot. Bonds3

About (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15117398) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15117398
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name(5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CC(F)CN3)C[C@H]12
InChIInChI=1S/C13H17FN2O4/c1-5(17)10-9-3-7(8-2-6(14)4-15-8)11(13(19)20)16(9)12(10)18/h5-6,8-10,15,17H,2-4H2,1H3,(H,19,20)/t5-,6?,8+,9-,10-/m1/s1
InChIKeyUUKCKDNQTZNRSG-VXHFQROSSA-N
XLogP-0.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-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)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15117398) is (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-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([C@@H]3CC(F)CN3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UUKCKDNQTZNRSG-VXHFQROSSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-5(17)10-9-3-7(8-2-6(14)4-15-8)11(13(19)20)16(9)12(10)18/h5-6,8-10,15,17H,2-4H2,1H3,(H,19,20)/t5-,6?,8+,9-,10-/m1/s1.
What are the key properties of (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(2S)-4-fluoropyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15117398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).