tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate

C25H42N2O4 — CID 126695748

IUPACtert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate
SMILESC=CCCC1CCC(/C=C\C2CCCCN2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O4/c1-8-9-12-20-16-17-21(27(20)23(29)31-25(5,6)7)15-14-19-13-10-11-18-26(19)22(28)30-24(2,3)4/h8,14-15,19-21H,1,9-13,16-18H2,2-7H3/b15-14-
InChIKeyHSVWAWHOPFTTDL-PFONDFGASA-N
MW434.62 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate

tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate (PubChem CID 126695748) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate
PubChem CID126695748
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Nametert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate
SMILESC=CCCC1CCC(/C=C\C2CCCCN2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O4/c1-8-9-12-20-16-17-21(27(20)23(29)31-25(5,6)7)15-14-19-13-10-11-18-26(19)22(28)30-24(2,3)4/h8,14-15,19-21H,1,9-13,16-18H2,2-7H3/b15-14-
InChIKeyHSVWAWHOPFTTDL-PFONDFGASA-N
XLogP6.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2S)-2-(2-tributylstannylethenyl)pyrrolidine-1-carboxylate
CID 154077880
tert-butyl 2-[(hex-5-en-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246799
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate (CID 126695748) is tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate is C=CCCC1CCC(/C=C\C2CCCCN2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate?
The InChIKey is HSVWAWHOPFTTDL-PFONDFGASA-N. The full InChI is InChI=1S/C25H42N2O4/c1-8-9-12-20-16-17-21(27(20)23(29)31-25(5,6)7)15-14-19-13-10-11-18-26(19)22(28)30-24(2,3)4/h8,14-15,19-21H,1,9-13,16-18H2,2-7H3/b15-14-.
What are the key properties of tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate?
tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 126695748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).