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

C18H20N2O5 — CID 11639203

IUPAC(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCNC(=O)c1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C18H20N2O5/c1-3-19-16(22)11-6-4-10(5-7-11)12-8-13-14(9(2)21)17(23)20(13)15(12)18(24)25/h4-7,9,13-14,21H,3,8H2,1-2H3,(H,19,22)(H,24,25)/t9-,13-,14-/m1/s1
InChIKeyTZABRKSRSKTQRL-OWYVNGRQSA-N
MW344.37 g/mol
LogP0.84
Rot. Bonds5

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

(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11639203) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11639203
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCNC(=O)c1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C18H20N2O5/c1-3-19-16(22)11-6-4-10(5-7-11)12-8-13-14(9(2)21)17(23)20(13)15(12)18(24)25/h4-7,9,13-14,21H,3,8H2,1-2H3,(H,19,22)(H,24,25)/t9-,13-,14-/m1/s1
InChIKeyTZABRKSRSKTQRL-OWYVNGRQSA-N
XLogP0.84
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11639203) is (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-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-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCNC(=O)c1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1.
What is the InChIKey of (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is TZABRKSRSKTQRL-OWYVNGRQSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-19-16(22)11-6-4-10(5-7-11)12-8-13-14(9(2)21)17(23)20(13)15(12)18(24)25/h4-7,9,13-14,21H,3,8H2,1-2H3,(H,19,22)(H,24,25)/t9-,13-,14-/m1/s1.
What are the key properties of (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11639203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).