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

C18H20N2O6 — CID 11624674

IUPAC(4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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(COc3ccc(C(N)=O)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N2O6/c1-8-12(7-26-11-5-3-10(4-6-11)16(19)22)15(18(24)25)20-14(8)13(9(2)21)17(20)23/h3-6,8-9,13-14,21H,7H2,1-2H3,(H2,19,22)(H,24,25)/t8-,9+,13+,14+/m0/s1
InChIKeyAGURGIAFTNADPG-NYHSCFHFSA-N
MW360.37 g/mol
LogP0.36
Rot. Bonds6

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

(4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 11624674) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID11624674
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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(COc3ccc(C(N)=O)cc3)[C@H](C)[C@H]12
InChIInChI=1S/C18H20N2O6/c1-8-12(7-26-11-5-3-10(4-6-11)16(19)22)15(18(24)25)20-14(8)13(9(2)21)17(20)23/h3-6,8-9,13-14,21H,7H2,1-2H3,(H2,19,22)(H,24,25)/t8-,9+,13+,14+/m0/s1
InChIKeyAGURGIAFTNADPG-NYHSCFHFSA-N
XLogP0.36
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 11624674) is (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-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(COc3ccc(C(N)=O)cc3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is AGURGIAFTNADPG-NYHSCFHFSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-8-12(7-26-11-5-3-10(4-6-11)16(19)22)15(18(24)25)20-14(8)13(9(2)21)17(20)23/h3-6,8-9,13-14,21H,7H2,1-2H3,(H2,19,22)(H,24,25)/t8-,9+,13+,14+/m0/s1.
What are the key properties of (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-3-[(4-carbamoylphenoxy)methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 11624674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).