tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate

C27H44N2O7Si — CID 67557654

IUPACtert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2CC(N(CCC(=O)CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C27H44N2O7Si/c1-26(2,3)36-25(32)29(14-13-20(30)18-35-37(9,10)27(4,5)6)22-17-28(24(22)31)16-19-11-12-21(33-7)15-23(19)34-8/h11-12,15,22H,13-14,16-18H2,1-10H3
InChIKeyLIFNIFAYXALRNY-UHFFFAOYSA-N
MW536.74 g/mol
LogP4.63
Rot. Bonds11

About tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate

tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate (PubChem CID 67557654) has the molecular formula C27H44N2O7Si and a molecular weight of 536.74 g/mol. Its IUPAC name is tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate
PubChem CID67557654
Molecular FormulaC27H44N2O7Si
Molecular Weight536.74 g/mol
Exact Mass536.29
IUPAC Nametert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2CC(N(CCC(=O)CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C2=O)c(OC)c1
InChIInChI=1S/C27H44N2O7Si/c1-26(2,3)36-25(32)29(14-13-20(30)18-35-37(9,10)27(4,5)6)22-17-28(24(22)31)16-19-11-12-21(33-7)15-23(19)34-8/h11-12,15,22H,13-14,16-18H2,1-10H3
InChIKeyLIFNIFAYXALRNY-UHFFFAOYSA-N
XLogP4.63
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
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 (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
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one;1H-imidazole
CID 131738960
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
tert-butyl N-amino-N-[2-[(2,4-dimethoxyphenyl)methyl]-7-(imidazol-1-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]carbamate
CID 166118876
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate (CID 67557654) is tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate is COc1ccc(CN2CC(N(CCC(=O)CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)C2=O)c(OC)c1.
What is the InChIKey of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate?
The InChIKey is LIFNIFAYXALRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O7Si/c1-26(2,3)36-25(32)29(14-13-20(30)18-35-37(9,10)27(4,5)6)22-17-28(24(22)31)16-19-11-12-21(33-7)15-23(19)34-8/h11-12,15,22H,13-14,16-18H2,1-10H3.
What are the key properties of tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate?
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate has a molecular weight of 536.74 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxy-3-oxobutyl]-N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 67557654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).