tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C17H35N3O4 — CID 10904092

IUPACtert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-9-13-20(12-8-7-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)
InChIKeyGQZZMJDEWJRWRP-UHFFFAOYSA-N
MW345.48 g/mol
LogP2.88
Rot. Bonds8

About tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 10904092) has the molecular formula C17H35N3O4 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID10904092
Molecular FormulaC17H35N3O4
Molecular Weight345.48 g/mol
Exact Mass345.26
IUPAC Nametert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-9-13-20(12-8-7-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21)
InChIKeyGQZZMJDEWJRWRP-UHFFFAOYSA-N
XLogP2.88
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 10904092) is tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is GQZZMJDEWJRWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O4/c1-16(2,3)23-14(21)19-11-9-13-20(12-8-7-10-18)15(22)24-17(4,5)6/h7-13,18H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 10904092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).