tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

C17H32N6O4 — CID 18665371

IUPACtert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C17H32N6O4/c1-16(2,3)20-14(25)13-11-23(15(26)27-17(4,5)6)8-7-22(13)10-12(24)9-19-21-18/h12-13,24H,7-11H2,1-6H3,(H,20,25)/t12-,13+/m1/s1
InChIKeyVPVIUKAIMKLNLZ-OLZOCXBDSA-N
MW384.48 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (PubChem CID 18665371) has the molecular formula C17H32N6O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
PubChem CID18665371
Molecular FormulaC17H32N6O4
Molecular Weight384.48 g/mol
Exact Mass384.25
IUPAC Nametert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](O)CN=[N+]=[N-]
InChIInChI=1S/C17H32N6O4/c1-16(2,3)20-14(25)13-11-23(15(26)27-17(4,5)6)8-7-22(13)10-12(24)9-19-21-18/h12-13,24H,7-11H2,1-6H3,(H,20,25)/t12-,13+/m1/s1
InChIKeyVPVIUKAIMKLNLZ-OLZOCXBDSA-N
XLogP1.49
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665370
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
tert-butyl (3R)-4-acetyl-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10806125
phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10384999
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
tert-butyl 2-(2-azido-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 102537767
tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10479997
tert-butyl (3S)-4-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-hydroxy-5-oxo-4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]pentyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 11399665
tert-butyl 2-(2-azido-1-hydroxyethyl)piperidine-1-carboxylate
CID 102537768
tert-butyl 3-[[[amino-(tert-butylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082956
tert-butyl 2-(tert-butylcarbamoyl)piperidine-1-carboxylate
CID 100994535
ditert-butyl (2R)-2-(methoxymethylcarbamoyl)piperazine-1,4-dicarboxylate
CID 90099640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (CID 18665371) is tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](O)CN=[N+]=[N-].
What is the InChIKey of tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is VPVIUKAIMKLNLZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H32N6O4/c1-16(2,3)20-14(25)13-11-23(15(26)27-17(4,5)6)8-7-22(13)10-12(24)9-19-21-18/h12-13,24H,7-11H2,1-6H3,(H,20,25)/t12-,13+/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 18665371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).