tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate

C22H43N3O5Si — CID 174066675

IUPACtert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C22H43N3O5Si/c1-21(2,3)30-20(27)25-14-17(15-25)23-10-12-24(13-11-23)18(19(26)28-7)16-29-31(8,9)22(4,5)6/h17-18H,10-16H2,1-9H3/t18-/m1/s1
InChIKeyRODOELJXFDNDSD-GOSISDBHSA-N
MW457.69 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 174066675) has the molecular formula C22H43N3O5Si and a molecular weight of 457.69 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID174066675
Molecular FormulaC22H43N3O5Si
Molecular Weight457.69 g/mol
Exact Mass457.30
IUPAC Nametert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C22H43N3O5Si/c1-21(2,3)30-20(27)25-14-17(15-25)23-10-12-24(13-11-23)18(19(26)28-7)16-29-31(8,9)22(4,5)6/h17-18H,10-16H2,1-9H3/t18-/m1/s1
InChIKeyRODOELJXFDNDSD-GOSISDBHSA-N
XLogP2.79
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.69
LogP ≤ 52.79
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 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylpiperazine-1-carboxylate
CID 58007307
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91034299
tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
CID 129317740
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl 3-[(3R)-3-aminopyrrolidin-1-yl]azetidine-1-carboxylate
CID 130748145
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-(3-hydroxy-3-methylazetidin-1-yl)azetidine-1-carboxylate
CID 59605621
tert-butyl (9R,13R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-methoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-11-carboxylate
CID 67237397
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627
tert-butyl (2R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 132916594
tert-butyl 3-amino-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 171756063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate (CID 174066675) is tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate is COC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1CCN(C2CN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is RODOELJXFDNDSD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H43N3O5Si/c1-21(2,3)30-20(27)25-14-17(15-25)23-10-12-24(13-11-23)18(19(26)28-7)16-29-31(8,9)22(4,5)6/h17-18H,10-16H2,1-9H3/t18-/m1/s1.
What are the key properties of tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 457.69 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-oxopropan-2-yl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 174066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).