ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate

C14H25N3O3 — CID 91454243

IUPACethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1/C(CO)=N/C1CCCNC1
InChIInChI=1S/C14H25N3O3/c1-2-20-14(19)12-6-4-8-17(12)13(10-18)16-11-5-3-7-15-9-11/h11-12,15,18H,2-10H2,1H3/b16-13+
InChIKeyDEHMTFXGRKVXPO-DTQAZKPQSA-N
MW283.37 g/mol
LogP0.16
Rot. Bonds4

About ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate

ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate (PubChem CID 91454243) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate
PubChem CID91454243
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nameethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1/C(CO)=N/C1CCCNC1
InChIInChI=1S/C14H25N3O3/c1-2-20-14(19)12-6-4-8-17(12)13(10-18)16-11-5-3-7-15-9-11/h11-12,15,18H,2-10H2,1H3/b16-13+
InChIKeyDEHMTFXGRKVXPO-DTQAZKPQSA-N
XLogP0.16
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3R)-piperidine-3-carbonyl]piperidine-2-carboxylate
CID 81128745
ethyl 1-(2-piperidin-3-ylacetyl)piperidine-2-carboxylate
CID 62676158
ethyl 1-[2-(piperidin-3-ylamino)acetyl]pyrrolidine-2-carboxylate
CID 91282488
ethyl 1-piperidin-3-ylpyrrolidine-2-carboxylate
CID 57072792
2-piperidin-3-ylimino-2-pyrrolidin-1-ylethanol
CID 91361193
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
ethyl 1-[(2S)-2-methylpiperazin-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 82755269
ethyl 1-(2-morpholin-2-ylacetyl)piperidine-2-carboxylate
CID 66427655
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 55005582

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate (CID 91454243) is ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1/C(CO)=N/C1CCCNC1.
What is the InChIKey of ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate?
The InChIKey is DEHMTFXGRKVXPO-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-2-20-14(19)12-6-4-8-17(12)13(10-18)16-11-5-3-7-15-9-11/h11-12,15,18H,2-10H2,1H3/b16-13+.
What are the key properties of ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate?
ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[C-(hydroxymethyl)-N-piperidin-3-ylcarbonimidoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91454243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).