ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate

C11H19N3O3 — CID 99990447

IUPACethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate
SMILES[H]/N=C(\N)CC(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C11H19N3O3/c1-2-17-11(16)8-3-5-14(6-4-8)10(15)7-9(12)13/h8H,2-7H2,1H3,(H3,12,13)
InChIKeyBOLVZFSWOWKMNB-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.11
Rot. Bonds4

About ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate

ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate (PubChem CID 99990447) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate
PubChem CID99990447
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nameethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate
SMILES[H]/N=C(\N)CC(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C11H19N3O3/c1-2-17-11(16)8-3-5-14(6-4-8)10(15)7-9(12)13/h8H,2-7H2,1H3,(H3,12,13)
InChIKeyBOLVZFSWOWKMNB-UHFFFAOYSA-N
XLogP0.11
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.11
H-Bond Donors ≤ 52
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

Ethyl 1-ethanimidoylpiperidine-4-carboxylate
CID 20747472
Ethyl 1-(3-aminopropanoyl)piperidine-4-carboxylate
CID 22692073
Ethyl 1-[3-(ethylamino)-3-oxopropyl]piperidine-4-carboxylate
CID 55024637
Ethyl 1-(2-methylpropanimidoyl)piperidine-4-carboxylate
CID 58673091
Ethyl 1-[5-(1-aminoethylideneamino)pentanoyl]piperidine-4-carboxylate
CID 90871660
Ethyl 1-[3-(ethylamino)-2-methylpropanoyl]piperidine-4-carboxylate
CID 55122732
Ethyl 1-(3-amino-3-oxopropyl)piperidine-4-carboxylate
CID 60649423
Ethyl 1-[3-(methylamino)propanoyl]piperidine-4-carboxylate
CID 61711466
Ethyl 1-(3-amino-2-methyl-3-oxopropyl)piperidine-4-carboxylate
CID 62027838
Ethyl 1-(3-amino-2-methylpropanoyl)piperidine-4-carboxylate
CID 62670492
Ethyl 1-[3-(ethylamino)propanoyl]piperidine-4-carboxylate
CID 62831392
Ethyl 1-[3-[3-aminopropyl(methyl)amino]-3-oxopropyl]piperidine-4-carboxylate
CID 63382592

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate (CID 99990447) is ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate is [H]/N=C(\N)CC(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate?
The InChIKey is BOLVZFSWOWKMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-17-11(16)8-3-5-14(6-4-8)10(15)7-9(12)13/h8H,2-7H2,1H3,(H3,12,13).
What are the key properties of ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate?
ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-3-iminopropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 99990447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).