tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate

C27H42N4O6 — CID 168891676

IUPACtert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate
SMILESCC(ONC(=O)OC(C)(C)C)C1CCc2cc(/C(N)=N/C3CCN(C(=O)OC(C)(C)C)CC3)ccc2O1
InChIInChI=1S/C27H42N4O6/c1-17(37-30-24(32)35-26(2,3)4)21-10-8-18-16-19(9-11-22(18)34-21)23(28)29-20-12-14-31(15-13-20)25(33)36-27(5,6)7/h9,11,16-17,20-21H,8,10,12-15H2,1-7H3,(H2,28,29)(H,30,32)
InChIKeyWCLVRIJEJJRUDN-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate

tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate (PubChem CID 168891676) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate
PubChem CID168891676
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Nametert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate
SMILESCC(ONC(=O)OC(C)(C)C)C1CCc2cc(/C(N)=N/C3CCN(C(=O)OC(C)(C)C)CC3)ccc2O1
InChIInChI=1S/C27H42N4O6/c1-17(37-30-24(32)35-26(2,3)4)21-10-8-18-16-19(9-11-22(18)34-21)23(28)29-20-12-14-31(15-13-20)25(33)36-27(5,6)7/h9,11,16-17,20-21H,8,10,12-15H2,1-7H3,(H2,28,29)(H,30,32)
InChIKeyWCLVRIJEJJRUDN-UHFFFAOYSA-N
XLogP4.33
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate (CID 168891676) is tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate is CC(ONC(=O)OC(C)(C)C)C1CCc2cc(/C(N)=N/C3CCN(C(=O)OC(C)(C)C)CC3)ccc2O1.
What is the InChIKey of tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate?
The InChIKey is WCLVRIJEJJRUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-17(37-30-24(32)35-26(2,3)4)21-10-8-18-16-19(9-11-22(18)34-21)23(28)29-20-12-14-31(15-13-20)25(33)36-27(5,6)7/h9,11,16-17,20-21H,8,10,12-15H2,1-7H3,(H2,28,29)(H,30,32).
What are the key properties of tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate?
tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[amino-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl]-3,4-dihydro-2H-chromen-6-yl]methylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 168891676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).