tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate

C12H25N3O3 — CID 175193604

IUPACtert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCCN
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-8-4-6-10(16)14-9-5-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeySXWYLPIAPHXOGJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.76
Rot. Bonds7

About tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate

tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate (PubChem CID 175193604) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate
PubChem CID175193604
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCCN
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-8-4-6-10(16)14-9-5-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeySXWYLPIAPHXOGJ-UHFFFAOYSA-N
XLogP0.76
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-aminopropylamino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate (CID 175193604) is tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCCN.
What is the InChIKey of tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate?
The InChIKey is SXWYLPIAPHXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-8-4-6-10(16)14-9-5-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate?
tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-aminopropylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 175193604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).