ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate

C19H33N3O6 — CID 11133112

IUPACethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33N3O6/c1-8-26-14(23)13-9-11-22(12-10-13)15(20-16(24)27-18(2,3)4)21-17(25)28-19(5,6)7/h13H,8-12H2,1-7H3,(H,20,21,24,25)
InChIKeyDGYZVKDAIMWOHL-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.08
Rot. Bonds2

About ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 11133112) has the molecular formula C19H33N3O6 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID11133112
Molecular FormulaC19H33N3O6
Molecular Weight399.49 g/mol
Exact Mass399.24
IUPAC Nameethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H33N3O6/c1-8-26-14(23)13-9-11-22(12-10-13)15(20-16(24)27-18(2,3)4)21-17(25)28-19(5,6)7/h13H,8-12H2,1-7H3,(H,20,21,24,25)
InChIKeyDGYZVKDAIMWOHL-UHFFFAOYSA-N
XLogP3.08
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-carbamoylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 60075102
1-(N,N'-Bis(tert-butoxycarbonyl)carbamimidoyl)piperidine-4-carboxylic acid
CID 131736299
1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
CID 145840732
tert-butyl N-[(4-formylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 148092844
1-[N,N'-bis(2-methylpropoxycarbonyl)carbamimidoyl]piperidine-4-carboxylic acid
CID 173532938
[C-(4-formylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid
CID 173933261
tert-butyl N-[[4-(methylcarbamoyl)piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174083816
tert-butyl (NE)-N-[(4-carbamoylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 10133744
tert-butyl (NZ)-N-[(4-carbamoylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 22726580
1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
CID 90014633
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391533
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391534

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate (CID 11133112) is ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is DGYZVKDAIMWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O6/c1-8-26-14(23)13-9-11-22(12-10-13)15(20-16(24)27-18(2,3)4)21-17(25)28-19(5,6)7/h13H,8-12H2,1-7H3,(H,20,21,24,25).
What are the key properties of ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 11133112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).