tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate

C21H29N3O4 — CID 134340551

IUPACtert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](CC#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-16-12-23(14-19(25)27-15-17-8-6-5-7-9-17)18(10-11-22)13-24(16)20(26)28-21(2,3)4/h5-9,16,18H,10,12-15H2,1-4H3/t16-,18+/m1/s1
InChIKeySBEPXBVQGIASPW-AEFFLSMTSA-N
MW387.48 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate

tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate (PubChem CID 134340551) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
PubChem CID134340551
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](CC#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4/c1-16-12-23(14-19(25)27-15-17-8-6-5-7-9-17)18(10-11-22)13-24(16)20(26)28-21(2,3)4/h5-9,16,18H,10,12-15H2,1-4H3/t16-,18+/m1/s1
InChIKeySBEPXBVQGIASPW-AEFFLSMTSA-N
XLogP2.95
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,5S)-5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 70981690
1-O-benzyl 4-O-tert-butyl (2S,6R)-2-(cyanomethyl)-6-methylpiperazine-1,4-dicarboxylate
CID 154729938
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
(2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 70981695
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
tert-butyl (2R,5S)-4-benzyl-2-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-ylmethyl)piperazine-1-carboxylate
CID 167526750
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate (CID 134340551) is tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate is C[C@@H]1CN(CC(=O)OCc2ccccc2)[C@@H](CC#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
The InChIKey is SBEPXBVQGIASPW-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16-12-23(14-19(25)27-15-17-8-6-5-7-9-17)18(10-11-22)13-24(16)20(26)28-21(2,3)4/h5-9,16,18H,10,12-15H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate?
tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-(cyanomethyl)-2-methyl-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 134340551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).