(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid

C25H41NO7Si — CID 173368329

IUPAC(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=CC(CCO[Si](C)(C)C(C)(C)C)CCCC[C@H]12
InChIInChI=1S/C25H41NO7Si/c1-8-14-31-24(30)33-17(2)21-19-12-10-9-11-18(13-15-32-34(6,7)25(3,4)5)16-20(23(28)29)26(19)22(21)27/h8,16-19,21H,1,9-15H2,2-7H3,(H,28,29)/t17-,18?,19-,21-/m1/s1
InChIKeyYNNBJWQBBPSVLE-UYAUMRQOSA-N
MW495.69 g/mol
LogP5.11
Rot. Bonds9

About (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid

(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid (PubChem CID 173368329) has the molecular formula C25H41NO7Si and a molecular weight of 495.69 g/mol. Its IUPAC name is (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid
PubChem CID173368329
Molecular FormulaC25H41NO7Si
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC Name(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=CC(CCO[Si](C)(C)C(C)(C)C)CCCC[C@H]12
InChIInChI=1S/C25H41NO7Si/c1-8-14-31-24(30)33-17(2)21-19-12-10-9-11-18(13-15-32-34(6,7)25(3,4)5)16-20(23(28)29)26(19)22(21)27/h8,16-19,21H,1,9-15H2,2-7H3,(H,28,29)/t17-,18?,19-,21-/m1/s1
InChIKeyYNNBJWQBBPSVLE-UYAUMRQOSA-N
XLogP5.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid?
The IUPAC name of (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid (CID 173368329) is (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid.
What is the SMILES notation for (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid?
The canonical SMILES for (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=CC(CCO[Si](C)(C)C(C)(C)C)CCCC[C@H]12.
What is the InChIKey of (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid?
The InChIKey is YNNBJWQBBPSVLE-UYAUMRQOSA-N. The full InChI is InChI=1S/C25H41NO7Si/c1-8-14-31-24(30)33-17(2)21-19-12-10-9-11-18(13-15-32-34(6,7)25(3,4)5)16-20(23(28)29)26(19)22(21)27/h8,16-19,21H,1,9-15H2,2-7H3,(H,28,29)/t17-,18?,19-,21-/m1/s1.
What are the key properties of (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid?
(9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid has a molecular weight of 495.69 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-oxo-10-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[7.2.0]undec-2-ene-2-carboxylic acid is sourced from PubChem (CID 173368329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).