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

C17H21FN2O6 — CID 22843283

IUPAC(5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C17H21FN2O6/c1-3-4-26-17(25)19-7-9(18)5-11(19)10-6-12-13(8(2)21)15(22)20(12)14(10)16(23)24/h3,8-9,11-13,21H,1,4-7H2,2H3,(H,23,24)/t8-,9?,11+,12-,13-/m1/s1
InChIKeyYDOUVUCWAATCCR-CWAWDLCPSA-N
MW368.36 g/mol
LogP0.67
Rot. Bonds5

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

(5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22843283) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-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-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22843283
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Name(5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C17H21FN2O6/c1-3-4-26-17(25)19-7-9(18)5-11(19)10-6-12-13(8(2)21)15(22)20(12)14(10)16(23)24/h3,8-9,11-13,21H,1,4-7H2,2H3,(H,23,24)/t8-,9?,11+,12-,13-/m1/s1
InChIKeyYDOUVUCWAATCCR-CWAWDLCPSA-N
XLogP0.67
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-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-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22843283) is (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-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-fluoro-1-prop-2-enoxycarbonylpyrrolidin-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-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC(F)C[C@H]1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YDOUVUCWAATCCR-CWAWDLCPSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-3-4-26-17(25)19-7-9(18)5-11(19)10-6-12-13(8(2)21)15(22)20(12)14(10)16(23)24/h3,8-9,11-13,21H,1,4-7H2,2H3,(H,23,24)/t8-,9?,11+,12-,13-/m1/s1.
What are the key properties of (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 368.36 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22843283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).