tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate

C17H26N2O4 — CID 11220972

IUPACtert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCCC2=O)CC1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(22)18-11-8-13(9-12-18)6-7-15(21)19-10-4-5-14(19)20/h6-7,13H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyBFOQYLSFJBKFTI-VOTSOKGWSA-N
MW322.41 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate (PubChem CID 11220972) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate
PubChem CID11220972
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCCC2=O)CC1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(22)18-11-8-13(9-12-18)6-7-15(21)19-10-4-5-14(19)20/h6-7,13H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyBFOQYLSFJBKFTI-VOTSOKGWSA-N
XLogP2.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(but-2-enoyl)piperidine-1-carboxylate
CID 137699029
Tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 168683868
Tert-butyl 4-[2-(2-oxo-3-prop-1-enylpyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 53962288
Tert-butyl 3-(but-2-enoyl)pyrrolidine-1-carboxylate
CID 90923547
tert-butyl (3S)-3-but-2-enoylpyrrolidine-1-carboxylate
CID 91471892
tert-butyl 4-[(E)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 138634835
Tert-butyl 4-[2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 138634837
tert-butyl 4-[(Z)-2-methyl-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 138634871
tert-butyl 4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 138668902
tert-butyl 4-methyl-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 138668912
tert-butyl 4-[(E)-3-(3,3-dimethyl-6-oxo-2H-pyridin-1-yl)-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 138668942
tert-butyl 4-[(E)-3-oxo-3-(7-oxo-3,4-dihydro-2H-azepin-1-yl)prop-1-enyl]piperidine-1-carboxylate
CID 138670198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate (CID 11220972) is tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/C(=O)N2CCCC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is BFOQYLSFJBKFTI-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(22)18-11-8-13(9-12-18)6-7-15(21)19-10-4-5-14(19)20/h6-7,13H,4-5,8-12H2,1-3H3/b7-6+.
What are the key properties of tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-oxo-3-(2-oxopyrrolidin-1-yl)prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 11220972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).