tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

C28H44N2O7Si — CID 67641744

IUPACtert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]2[C@H](CC(=O)CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C28H44N2O7Si/c1-27(2,3)37-26(33)30-16-19(13-20(31)17-36-38(9,10)28(4,5)6)23-24(30)25(32)29(23)15-18-11-12-21(34-7)14-22(18)35-8/h11-12,14,19,23-24H,13,15-17H2,1-10H3/t19-,23-,24+/m1/s1
InChIKeyAVFWGIMTIADFOI-FOVJLYNBSA-N
MW548.75 g/mol
LogP4.63
Rot. Bonds9

About tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 67641744) has the molecular formula C28H44N2O7Si and a molecular weight of 548.75 g/mol. Its IUPAC name is tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID67641744
Molecular FormulaC28H44N2O7Si
Molecular Weight548.75 g/mol
Exact Mass548.29
IUPAC Nametert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H]2[C@H](CC(=O)CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C28H44N2O7Si/c1-27(2,3)37-26(33)30-16-19(13-20(31)17-36-38(9,10)28(4,5)6)23-24(30)25(32)29(23)15-18-11-12-21(34-7)14-22(18)35-8/h11-12,14,19,23-24H,13,15-17H2,1-10H3/t19-,23-,24+/m1/s1
InChIKeyAVFWGIMTIADFOI-FOVJLYNBSA-N
XLogP4.63
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate
CID 67557654
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-4-yl]acetic acid
CID 18985782
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate
CID 67798328
tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223232
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate (CID 67641744) is tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(CN2C(=O)[C@@H]3[C@H]2[C@H](CC(=O)CO[Si](C)(C)C(C)(C)C)CN3C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AVFWGIMTIADFOI-FOVJLYNBSA-N. The full InChI is InChI=1S/C28H44N2O7Si/c1-27(2,3)37-26(33)30-16-19(13-20(31)17-36-38(9,10)28(4,5)6)23-24(30)25(32)29(23)15-18-11-12-21(34-7)14-22(18)35-8/h11-12,14,19,23-24H,13,15-17H2,1-10H3/t19-,23-,24+/m1/s1.
What are the key properties of tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 548.75 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 67641744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).