tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate

C19H36N4O6 — CID 15311267

IUPACtert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N4O6/c1-17(2,3)27-14(24)21-12-10-11-20-13(22-15(25)28-18(4,5)6)23-16(26)29-19(7,8)9/h10-12H2,1-9H3,(H,21,24)(H2,20,22,23,25,26)
InChIKeyMYPCCDUHOVYZLX-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate

tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate (PubChem CID 15311267) has the molecular formula C19H36N4O6 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
PubChem CID15311267
Molecular FormulaC19H36N4O6
Molecular Weight416.52 g/mol
Exact Mass416.26
IUPAC Nametert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H36N4O6/c1-17(2,3)27-14(24)21-12-10-11-20-13(22-15(25)28-18(4,5)6)23-16(26)29-19(7,8)9/h10-12H2,1-9H3,(H,21,24)(H2,20,22,23,25,26)
InChIKeyMYPCCDUHOVYZLX-UHFFFAOYSA-N
XLogP3.31
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate (CID 15311267) is tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate?
The InChIKey is MYPCCDUHOVYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-17(2,3)27-14(24)21-12-10-11-20-13(22-15(25)28-18(4,5)6)23-16(26)29-19(7,8)9/h10-12H2,1-9H3,(H,21,24)(H2,20,22,23,25,26).
What are the key properties of tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate?
tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]carbamate is sourced from PubChem (CID 15311267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).