tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate

C23H27N5O2 — CID 131730338

IUPACtert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N=C(c2ccccc2)c2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-15-14-19(20(16-28)26-27-24)25-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyZCDUVROSTZEHFX-VQTJNVASSA-N
MW405.50 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate (PubChem CID 131730338) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate
PubChem CID131730338
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N=C(c2ccccc2)c2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-15-14-19(20(16-28)26-27-24)25-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyZCDUVROSTZEHFX-VQTJNVASSA-N
XLogP5.21
TPSA90.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,4-diazidopiperidine-1-carboxylate
CID 76541415
tert-butyl (4R)-3-azido-4-hydroxypiperidine-1-carboxylate
CID 134386921
tert-butyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 10657786
[(3S,4S)-3,4-diazidopiperidin-1-yl]-phenylmethanone
CID 22871569
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
tert-butyl (3R,4R)-3-azido-4-methoxypiperidine-1-carboxylate
CID 118661700
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl (3R,4R)-3-azido-4-(methoxymethoxy)piperidine-1-carboxylate
CID 118329695
tert-butyl (3S)-3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 54255265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate (CID 131730338) is tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N=C(c2ccccc2)c2ccccc2)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate?
The InChIKey is ZCDUVROSTZEHFX-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-23(2,3)30-22(29)28-15-14-19(20(16-28)26-27-24)25-21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-azido-4-(benzhydrylideneamino)piperidine-1-carboxylate is sourced from PubChem (CID 131730338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).