tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate

C16H29N3O2 — CID 91351085

IUPACtert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
SMILES[H]/N=C(\C)C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H29N3O2/c1-12(17)13-5-8-19(11-13)14-6-9-18(10-7-14)15(20)21-16(2,3)4/h13-14,17H,5-11H2,1-4H3/b17-12+
InChIKeyOEYPJYIWQCDKPP-SFQUDFHCSA-N
MW295.43 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 91351085) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID91351085
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate
SMILES[H]/N=C(\C)C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H29N3O2/c1-12(17)13-5-8-19(11-13)14-6-9-18(10-7-14)15(20)21-16(2,3)4/h13-14,17H,5-11H2,1-4H3/b17-12+
InChIKeyOEYPJYIWQCDKPP-SFQUDFHCSA-N
XLogP2.75
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 4-(3-methylpiperidin-1-yl)azepane-1-carboxylate
CID 165468989
tert-butyl 4-[(3R)-3-methylpiperidin-1-yl]azepane-1-carboxylate
CID 156735138
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
CID 91097906
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate (CID 91351085) is tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate is [H]/N=C(\C)C1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is OEYPJYIWQCDKPP-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(17)13-5-8-19(11-13)14-6-9-18(10-7-14)15(20)21-16(2,3)4/h13-14,17H,5-11H2,1-4H3/b17-12+.
What are the key properties of tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethanimidoylpyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91351085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).