tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate

C37H54N6O8 — CID 157352337

IUPACtert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1
InChIInChI=1S/C27H34N4O6.C10H20N2O2/c1-27(2,3)37-26(34)28-22-14-16-31(17-15-22)23(29-24(32)35-18-20-10-6-4-7-11-20)30-25(33)36-19-21-12-8-5-9-13-21;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h4-13,22H,14-19H2,1-3H3,(H,28,34)(H,29,30,32,33);8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyBHRLDLBXZTTWAU-UHFFFAOYSA-N
MW710.87 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate

tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate (PubChem CID 157352337) has the molecular formula C37H54N6O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
PubChem CID157352337
Molecular FormulaC37H54N6O8
Molecular Weight710.87 g/mol
Exact Mass710.40
IUPAC Nametert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1
InChIInChI=1S/C27H34N4O6.C10H20N2O2/c1-27(2,3)37-26(34)28-22-14-16-31(17-15-22)23(29-24(32)35-18-20-10-6-4-7-11-20)30-25(33)36-19-21-12-8-5-9-13-21;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h4-13,22H,14-19H2,1-3H3,(H,28,34)(H,29,30,32,33);8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyBHRLDLBXZTTWAU-UHFFFAOYSA-N
XLogP5.86
TPSA168.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(2S)-1-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68540477
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
CID 157460194
benzyl N-[1-(2-piperidin-4-ylacetyl)piperidin-4-yl]carbamate
CID 167462983
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidine-3-carboxylic acid
CID 10741700
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate (CID 157352337) is tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)NC1CCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.
What is the InChIKey of tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
The InChIKey is BHRLDLBXZTTWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6.C10H20N2O2/c1-27(2,3)37-26(34)28-22-14-16-31(17-15-22)23(29-24(32)35-18-20-10-6-4-7-11-20)30-25(33)36-19-21-12-8-5-9-13-21;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h4-13,22H,14-19H2,1-3H3,(H,28,34)(H,29,30,32,33);8,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate has a molecular weight of 710.87 g/mol, XLogP of 5.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate is sourced from PubChem (CID 157352337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).