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

C23H32N2O5Si — CID 69412493

IUPAC(5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN4CCOCC4)cc3)C[C@H]12
InChIInChI=1S/C23H32N2O5Si/c1-15(30-31(2,3)4)20-19-13-18(21(23(27)28)25(19)22(20)26)17-7-5-16(6-8-17)14-24-9-11-29-12-10-24/h5-8,15,19-20H,9-14H2,1-4H3,(H,27,28)/t15-,19-,20-/m1/s1
InChIKeyCBRNZBHDTNZSPX-CDHQVMDDSA-N
MW444.60 g/mol
LogP2.79
Rot. Bonds7

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

(5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 69412493) has the molecular formula C23H32N2O5Si and a molecular weight of 444.60 g/mol. Its IUPAC name is (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID69412493
Molecular FormulaC23H32N2O5Si
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name(5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN4CCOCC4)cc3)C[C@H]12
InChIInChI=1S/C23H32N2O5Si/c1-15(30-31(2,3)4)20-19-13-18(21(23(27)28)25(19)22(20)26)17-7-5-16(6-8-17)14-24-9-11-29-12-10-24/h5-8,15,19-20H,9-14H2,1-4H3,(H,27,28)/t15-,19-,20-/m1/s1
InChIKeyCBRNZBHDTNZSPX-CDHQVMDDSA-N
XLogP2.79
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 69412493) is (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN4CCOCC4)cc3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CBRNZBHDTNZSPX-CDHQVMDDSA-N. The full InChI is InChI=1S/C23H32N2O5Si/c1-15(30-31(2,3)4)20-19-13-18(21(23(27)28)25(19)22(20)26)17-7-5-16(6-8-17)14-24-9-11-29-12-10-24/h5-8,15,19-20H,9-14H2,1-4H3,(H,27,28)/t15-,19-,20-/m1/s1.
What are the key properties of (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 444.60 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[4-(morpholin-4-ylmethyl)phenyl]-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 69412493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).