prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate

C18H29N3O4 — CID 108560619

IUPACprop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)C2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C18H29N3O4/c1-5-10-25-17(24)20-8-6-14(7-9-20)19-16(23)13-11-15(22)21(12-13)18(2,3)4/h5,13-14H,1,6-12H2,2-4H3,(H,19,23)
InChIKeyVMTFIKHUSFEOQI-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.54
Rot. Bonds4

About prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate

prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 108560619) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID108560619
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nameprop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)C2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C18H29N3O4/c1-5-10-25-17(24)20-8-6-14(7-9-20)19-16(23)13-11-15(22)21(12-13)18(2,3)4/h5,13-14H,1,6-12H2,2-4H3,(H,19,23)
InChIKeyVMTFIKHUSFEOQI-UHFFFAOYSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate (CID 108560619) is prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate is C=CCOC(=O)N1CCC(NC(=O)C2CC(=O)N(C(C)(C)C)C2)CC1.
What is the InChIKey of prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is VMTFIKHUSFEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-5-10-25-17(24)20-8-6-14(7-9-20)19-16(23)13-11-15(22)21(12-13)18(2,3)4/h5,13-14H,1,6-12H2,2-4H3,(H,19,23).
What are the key properties of prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 108560619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).