ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate

C19H33N5O5 — CID 59621009

IUPACethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=[N+]=[N-])CC1
InChIInChI=1S/C19H33N5O5/c1-5-28-17(26)14-9-12-24(13-10-14)16(25)15(22-23-20)8-6-7-11-21-18(27)29-19(2,3)4/h14-15H,5-13H2,1-4H3,(H,21,27)/t15-/m0/s1
InChIKeySYBKEPVRSGFPBL-HNNXBMFYSA-N
MW411.50 g/mol
LogP3.16
Rot. Bonds9

About ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate (PubChem CID 59621009) has the molecular formula C19H33N5O5 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate
PubChem CID59621009
Molecular FormulaC19H33N5O5
Molecular Weight411.50 g/mol
Exact Mass411.25
IUPAC Nameethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=[N+]=[N-])CC1
InChIInChI=1S/C19H33N5O5/c1-5-28-17(26)14-9-12-24(13-10-14)16(25)15(22-23-20)8-6-7-11-21-18(27)29-19(2,3)4/h14-15H,5-13H2,1-4H3,(H,21,27)/t15-/m0/s1
InChIKeySYBKEPVRSGFPBL-HNNXBMFYSA-N
XLogP3.16
TPSA133.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate
CID 90162825
ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156890
tert-butyl 1-[(2R,5R)-5-azido-2-ethylhexanoyl]piperidine-4-carboxylate
CID 170737723
ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
CID 111729471
ethyl 1-(pentylcarbamoyl)piperidine-4-carboxylate
CID 3860423
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate (CID 59621009) is ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N=[N+]=[N-])CC1.
What is the InChIKey of ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate?
The InChIKey is SYBKEPVRSGFPBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H33N5O5/c1-5-28-17(26)14-9-12-24(13-10-14)16(25)15(22-23-20)8-6-7-11-21-18(27)29-19(2,3)4/h14-15H,5-13H2,1-4H3,(H,21,27)/t15-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59621009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).