tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate

C20H30N2O7S — CID 167020893

IUPACtert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)OCc2ccccc2)[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C20H30N2O7S/c1-20(2,3)29-19(24)22-11-10-21(17(12-22)15-28-30(4,25)26)13-18(23)27-14-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3/t17-/m0/s1
InChIKeyNILOVVKCOQQWKS-KRWDZBQOSA-N
MW442.53 g/mol
LogP1.63
Rot. Bonds7

About tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate

tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate (PubChem CID 167020893) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
PubChem CID167020893
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Nametert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)OCc2ccccc2)[C@H](COS(C)(=O)=O)C1
InChIInChI=1S/C20H30N2O7S/c1-20(2,3)29-19(24)22-11-10-21(17(12-22)15-28-30(4,25)26)13-18(23)27-14-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3/t17-/m0/s1
InChIKeyNILOVVKCOQQWKS-KRWDZBQOSA-N
XLogP1.63
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl 3-(2-hydroxyethyl)-4-[3-(phenylmethoxycarbonylamino)propyl]piperazine-1-carboxylate
CID 167118845
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 134340551
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
tert-butyl 2-(methylsulfonyloxymethyl)-3-phenylmethoxypyrrolidine-1-carboxylate
CID 86621938
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 70981690

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate (CID 167020893) is tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)OCc2ccccc2)[C@H](COS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The InChIKey is NILOVVKCOQQWKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-20(2,3)29-19(24)22-11-10-21(17(12-22)15-28-30(4,25)26)13-18(23)27-14-16-8-6-5-7-9-16/h5-9,17H,10-15H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167020893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).