1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate

C22H29N3O6 — CID 138726277

IUPAC1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1(CC#N)CN(C(=O)OC(C)(C)C)CCN1CC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N3O6/c1-21(2,3)31-20(28)24-12-13-25(22(16-24,10-11-23)19(27)29-4)14-18(26)30-15-17-8-6-5-7-9-17/h5-9H,10,12-16H2,1-4H3
InChIKeyQULTWAMYDXTUJP-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.11
Rot. Bonds6

About 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate (PubChem CID 138726277) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate
PubChem CID138726277
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1(CC#N)CN(C(=O)OC(C)(C)C)CCN1CC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N3O6/c1-21(2,3)31-20(28)24-12-13-25(22(16-24,10-11-23)19(27)29-4)14-18(26)30-15-17-8-6-5-7-9-17/h5-9H,10,12-16H2,1-4H3
InChIKeyQULTWAMYDXTUJP-UHFFFAOYSA-N
XLogP2.11
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
1-O-tert-butyl 2-O-methyl (2R,5R)-2-(cyanomethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 59468910
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
CID 172635141
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate (CID 138726277) is 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate is COC(=O)C1(CC#N)CN(C(=O)OC(C)(C)C)CCN1CC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate?
The InChIKey is QULTWAMYDXTUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-21(2,3)31-20(28)24-12-13-25(22(16-24,10-11-23)19(27)29-4)14-18(26)30-15-17-8-6-5-7-9-17/h5-9H,10,12-16H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 138726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).