ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate

C12H21N3O2 — CID 123286649

IUPACethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate
SMILES[H]/N=C(\C(=O)OCC)C1CNCC/C1=N\C(C)C
InChIInChI=1S/C12H21N3O2/c1-4-17-12(16)11(13)9-7-14-6-5-10(9)15-8(2)3/h8-9,13-14H,4-7H2,1-3H3/b13-11-,15-10+
InChIKeyVTLUYUUDMPTPRL-TXYYUMDWSA-N
MW239.32 g/mol
LogP1.03
Rot. Bonds4

About ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate

ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate (PubChem CID 123286649) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate
PubChem CID123286649
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate
SMILES[H]/N=C(\C(=O)OCC)C1CNCC/C1=N\C(C)C
InChIInChI=1S/C12H21N3O2/c1-4-17-12(16)11(13)9-7-14-6-5-10(9)15-8(2)3/h8-9,13-14H,4-7H2,1-3H3/b13-11-,15-10+
InChIKeyVTLUYUUDMPTPRL-TXYYUMDWSA-N
XLogP1.03
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(piperidin-3-yl)acetate
CID 2760464
ethyl 2-[(3R)-piperidin-3-yl]acetate
CID 7161133
Ethyl 2-methylpiperidine-4-carboxylate
CID 23553355
3-Piperidineacetic acid, ethyl ester, (3S)-
CID 7016849
rac-ethyl (2R,4R)-2-methylpiperidine-4-carboxylate
CID 59032902
Ethyl 2-ethyl-6-methylpiperidine-4-carboxylate
CID 70314119
Ethyl 4-amino-5-methyl-2-methyliminohexanoate
CID 90906921
ethyl (4S)-2-diazo-3,5-dimethyl-4-(methylamino)hexanoate
CID 135975983
Ethyl 3-imino-2-(methylaminomethyl)-3-(oxan-4-yl)propanoate
CID 146400485
Tert-butyl 2-imino-3-piperidin-4-ylpropanoate
CID 164036995
ethyl (2R,4R)-2-ethylpiperidine-4-carboxylate;hydrochloride
CID 165145324
Ethyl 2-(2-methylpiperidin-3-yl)propanoate;hydrochloride
CID 174580750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate?
The IUPAC name of ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate (CID 123286649) is ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate?
The canonical SMILES for ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate is [H]/N=C(\C(=O)OCC)C1CNCC/C1=N\C(C)C.
What is the InChIKey of ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate?
The InChIKey is VTLUYUUDMPTPRL-TXYYUMDWSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-17-12(16)11(13)9-7-14-6-5-10(9)15-8(2)3/h8-9,13-14H,4-7H2,1-3H3/b13-11-,15-10+.
What are the key properties of ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate?
ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate has a molecular weight of 239.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-2-(4-propan-2-yliminopiperidin-3-yl)acetate is sourced from PubChem (CID 123286649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).