[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate

C15H29N3O4 — CID 163594363

IUPAC[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
SMILES[H]/N=C/CNNC(=O)OCC(CC)(CC)COC(=O)C(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-6-15(7-2,10-21-12(19)14(3,4)5)11-22-13(20)18-17-9-8-16/h8,16-17H,6-7,9-11H2,1-5H3,(H,18,20)/b16-8+
InChIKeyGSDJSTVJAQBFJR-LZYBPNLTSA-N
MW315.41 g/mol
LogP2.26
Rot. Bonds9

About [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate

[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate (PubChem CID 163594363) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
PubChem CID163594363
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Name[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
SMILES[H]/N=C/CNNC(=O)OCC(CC)(CC)COC(=O)C(C)(C)C
InChIInChI=1S/C15H29N3O4/c1-6-15(7-2,10-21-12(19)14(3,4)5)11-22-13(20)18-17-9-8-16/h8,16-17H,6-7,9-11H2,1-5H3,(H,18,20)/b16-8+
InChIKeyGSDJSTVJAQBFJR-LZYBPNLTSA-N
XLogP2.26
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate (CID 163594363) is [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate is [H]/N=C/CNNC(=O)OCC(CC)(CC)COC(=O)C(C)(C)C.
What is the InChIKey of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
The InChIKey is GSDJSTVJAQBFJR-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H29N3O4/c1-6-15(7-2,10-21-12(19)14(3,4)5)11-22-13(20)18-17-9-8-16/h8,16-17H,6-7,9-11H2,1-5H3,(H,18,20)/b16-8+.
What are the key properties of [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate?
[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate has a molecular weight of 315.41 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163594363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).