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

C19H22N2O5 — CID 11559946

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCCNC(=O)c1cccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChIInChI=1S/C19H22N2O5/c1-3-7-20-17(23)12-6-4-5-11(8-12)13-9-14-15(10(2)22)18(24)21(14)16(13)19(25)26/h4-6,8,10,14-15,22H,3,7,9H2,1-2H3,(H,20,23)(H,25,26)/t10-,14-,15-/m1/s1
InChIKeyQFXCJCQWOXILNZ-VCTAVGKDSA-N
MW358.39 g/mol
LogP1.23
Rot. Bonds6

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11559946) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11559946
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCCNC(=O)c1cccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1
InChIInChI=1S/C19H22N2O5/c1-3-7-20-17(23)12-6-4-5-11(8-12)13-9-14-15(10(2)22)18(24)21(14)16(13)19(25)26/h4-6,8,10,14-15,22H,3,7,9H2,1-2H3,(H,20,23)(H,25,26)/t10-,14-,15-/m1/s1
InChIKeyQFXCJCQWOXILNZ-VCTAVGKDSA-N
XLogP1.23
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11559946) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-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-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCCNC(=O)c1cccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)c1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QFXCJCQWOXILNZ-VCTAVGKDSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-3-7-20-17(23)12-6-4-5-11(8-12)13-9-14-15(10(2)22)18(24)21(14)16(13)19(25)26/h4-6,8,10,14-15,22H,3,7,9H2,1-2H3,(H,20,23)(H,25,26)/t10-,14-,15-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 1.23, 6 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-[3-(propylcarbamoyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).