2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate

C9H17N3O3 — CID 166923677

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate
SMILES[H]/N=C/C(=N\[H])OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O3/c1-9(2,3)15-8(13)12-4-5-14-7(11)6-10/h6,10-11H,4-5H2,1-3H3,(H,12,13)/b10-6+,11-7+
InChIKeyWWJJXDDCVNZGFV-JMQWPVDRSA-N
MW215.25 g/mol
LogP1.15
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate (PubChem CID 166923677) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate
PubChem CID166923677
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate
SMILES[H]/N=C/C(=N\[H])OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O3/c1-9(2,3)15-8(13)12-4-5-14-7(11)6-10/h6,10-11H,4-5H2,1-3H3,(H,12,13)/b10-6+,11-7+
InChIKeyWWJJXDDCVNZGFV-JMQWPVDRSA-N
XLogP1.15
TPSA95.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-[[4-(2-iminoacetyl)cyclohexyl]methyl]carbamate
CID 126593487
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
tert-butyl N-[2-[2-(2-but-3-ynoxyethoxy)ethoxy]ethyl]carbamate
CID 146336566
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553
tert-butyl N-[2-(2-amino-2-oxoethoxy)ethyl]carbamate
CID 103658687
tert-butyl N-(6-arsanylhex-3-ynyl)carbamate
CID 173136641
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate (CID 166923677) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate is [H]/N=C/C(=N\[H])OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate?
The InChIKey is WWJJXDDCVNZGFV-JMQWPVDRSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-9(2,3)15-8(13)12-4-5-14-7(11)6-10/h6,10-11H,4-5H2,1-3H3,(H,12,13)/b10-6+,11-7+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate has a molecular weight of 215.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate is sourced from PubChem (CID 166923677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).