tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane

C32H55ClN2O4 — CID 142119693

IUPACtert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane
SMILESC/C=N/C.CC/C(C)=C/C(c1ccc(Cl)cc1/C=C/CO)C1CCN(C(=O)OC(C)(C)C)CC1.CCC.CO
InChIInChI=1S/C25H36ClNO3.C3H7N.C3H8.CH4O/c1-6-18(2)16-23(22-10-9-21(26)17-20(22)8-7-15-28)19-11-13-27(14-12-19)24(29)30-25(3,4)5;1-3-4-2;1-3-2;1-2/h7-10,16-17,19,23,28H,6,11-15H2,1-5H3;3H,1-2H3;3H2,1-2H3;2H,1H3/b8-7+,18-16+;4-3+;;
InChIKeyGAVCRXXUEXCEPB-DFBVFAAKSA-N
MW567.26 g/mol
LogP8.16
Rot. Bonds6

About tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane

tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane (PubChem CID 142119693) has the molecular formula C32H55ClN2O4 and a molecular weight of 567.26 g/mol. Its IUPAC name is tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane.

Molecular Properties

Compound Nametert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane
PubChem CID142119693
Molecular FormulaC32H55ClN2O4
Molecular Weight567.26 g/mol
Exact Mass566.39
IUPAC Nametert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane
SMILESC/C=N/C.CC/C(C)=C/C(c1ccc(Cl)cc1/C=C/CO)C1CCN(C(=O)OC(C)(C)C)CC1.CCC.CO
InChIInChI=1S/C25H36ClNO3.C3H7N.C3H8.CH4O/c1-6-18(2)16-23(22-10-9-21(26)17-20(22)8-7-15-28)19-11-13-27(14-12-19)24(29)30-25(3,4)5;1-3-4-2;1-3-2;1-2/h7-10,16-17,19,23,28H,6,11-15H2,1-5H3;3H,1-2H3;3H2,1-2H3;2H,1H3/b8-7+,18-16+;4-3+;;
InChIKeyGAVCRXXUEXCEPB-DFBVFAAKSA-N
XLogP8.16
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.26
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane?
The IUPAC name of tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane (CID 142119693) is tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane.
What is the SMILES notation for tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane?
The canonical SMILES for tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane is C/C=N/C.CC/C(C)=C/C(c1ccc(Cl)cc1/C=C/CO)C1CCN(C(=O)OC(C)(C)C)CC1.CCC.CO.
What is the InChIKey of tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane?
The InChIKey is GAVCRXXUEXCEPB-DFBVFAAKSA-N. The full InChI is InChI=1S/C25H36ClNO3.C3H7N.C3H8.CH4O/c1-6-18(2)16-23(22-10-9-21(26)17-20(22)8-7-15-28)19-11-13-27(14-12-19)24(29)30-25(3,4)5;1-3-4-2;1-3-2;1-2/h7-10,16-17,19,23,28H,6,11-15H2,1-5H3;3H,1-2H3;3H2,1-2H3;2H,1H3/b8-7+,18-16+;4-3+;;.
What are the key properties of tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane?
tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane has a molecular weight of 567.26 g/mol, XLogP of 8.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane is sourced from PubChem (CID 142119693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).