tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate

C9H18N4O3 — CID 567732

IUPACtert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate
SMILES[H]/N=C(\N)CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N4O3/c1-9(2,3)16-8(15)13-5-7(14)12-4-6(10)11/h4-5H2,1-3H3,(H3,10,11)(H,12,14)(H,13,15)
InChIKeySOGXPXBEVYRNLW-UHFFFAOYSA-N
MW230.27 g/mol
LogP-0.44
Rot. Bonds4

About tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate (PubChem CID 567732) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate
PubChem CID567732
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Nametert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate
SMILES[H]/N=C(\N)CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N4O3/c1-9(2,3)16-8(15)13-5-7(14)12-4-6(10)11/h4-5H2,1-3H3,(H3,10,11)(H,12,14)(H,13,15)
InChIKeySOGXPXBEVYRNLW-UHFFFAOYSA-N
XLogP-0.44
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-{[(2-aminoethyl)carbamoyl]methyl}carbamate
CID 11557580
tert-butyl N-(carbamimidoylmethyl)carbamate hydrochloride
CID 45791936
1,1-Dimethylethyl N-(2-amino-2-iminoethyl)carbamate
CID 10942938
2,2-Dimethyl-10-imino-3-oxa-5,8,11,14-tetraazatetradecane-4,7,13-trione
CID 533649
tert-butyl N-[2-[[2-(methylamino)-2-oxoethyl]amino]ethyl]carbamate
CID 23532556
[1-Amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylidene]azanium
CID 51723330
(CH3)3Coc(O)nhch2C(O)nhch2CH3
CID 57248348
tert-butyl N-[2-[[2-(ethylamino)-2-oxoethyl]amino]ethyl]carbamate
CID 58612578
CID 58878985
CID 58878985
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
tert-butyl N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]carbamate
CID 88580244
tert-butyl N-[2-[[2-(methylamino)acetyl]amino]ethyl]carbamate
CID 89222784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate (CID 567732) is tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate is [H]/N=C(\N)CNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate?
The InChIKey is SOGXPXBEVYRNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3/c1-9(2,3)16-8(15)13-5-7(14)12-4-6(10)11/h4-5H2,1-3H3,(H3,10,11)(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate has a molecular weight of 230.27 g/mol, XLogP of -0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-amino-2-iminoethyl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 567732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).