1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate

C19H27N5O4 — CID 86757593

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
SMILESC[C@H](N=[N+]=[N-])[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N5O4/c1-14(21-22-20)16-12-23(17(25)28-19(2,3)4)10-11-24(16)18(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyCURXKXQAIYUXEH-HOCLYGCPSA-N
MW389.46 g/mol
LogP3.94
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate (PubChem CID 86757593) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
PubChem CID86757593
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate
SMILESC[C@H](N=[N+]=[N-])[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N5O4/c1-14(21-22-20)16-12-23(17(25)28-19(2,3)4)10-11-24(16)18(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyCURXKXQAIYUXEH-HOCLYGCPSA-N
XLogP3.94
TPSA107.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
benzyl 6-(1-azidoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 154998654
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
1-O-benzyl 4-O-tert-butyl 2-(bromomethyl)-1,4-diazepane-1,4-dicarboxylate
CID 146629134
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate (CID 86757593) is 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate is C[C@H](N=[N+]=[N-])[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate?
The InChIKey is CURXKXQAIYUXEH-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-14(21-22-20)16-12-23(17(25)28-19(2,3)4)10-11-24(16)18(26)27-13-15-8-6-5-7-9-15/h5-9,14,16H,10-13H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-[(1S)-1-azidoethyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 86757593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).