tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate

C9H19N3O4 — CID 87181188

IUPACtert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCN
InChIInChI=1S/C9H19N3O4/c1-9(2,3)16-8(14)12-15-6-7(13)11-5-4-10/h4-6,10H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyAKZPPBPGCWBGMX-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.48
Rot. Bonds5

About tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate

tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate (PubChem CID 87181188) has the molecular formula C9H19N3O4 and a molecular weight of 233.27 g/mol. Its IUPAC name is tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
PubChem CID87181188
Molecular FormulaC9H19N3O4
Molecular Weight233.27 g/mol
Exact Mass233.14
IUPAC Nametert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCN
InChIInChI=1S/C9H19N3O4/c1-9(2,3)16-8(14)12-15-6-7(13)11-5-4-10/h4-6,10H2,1-3H3,(H,11,13)(H,12,14)
InChIKeyAKZPPBPGCWBGMX-UHFFFAOYSA-N
XLogP-0.48
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 59658355
tert-butyl N-[2-(ethylamino)-2-oxoethoxy]carbamate
CID 88940321
tert-butyl N-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 121257831
methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]acetyl]amino]acetate
CID 134514742
methyl 2-[2-[2-[[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 146808524
tert-butyl N-(2-aminoethoxy)carbamate;hydrochloride
CID 135285194
tert-butyl N-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 153344874
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
tert-butyl N-[2-[2-[2-(5-methyl-4-oxohex-5-enoxy)ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 123612457
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate
CID 87121346
tert-butyl N-[(2-aminoethylamino)methyl]carbamate
CID 170030361
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate (CID 87181188) is tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NOCC(=O)NCCN.
What is the InChIKey of tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate?
The InChIKey is AKZPPBPGCWBGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O4/c1-9(2,3)16-8(14)12-15-6-7(13)11-5-4-10/h4-6,10H2,1-3H3,(H,11,13)(H,12,14).
What are the key properties of tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate?
tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate has a molecular weight of 233.27 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate is sourced from PubChem (CID 87181188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).