tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C23H33N3O3 — CID 60615861

IUPACtert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H33N3O3/c1-23(2,3)29-22(28)26-14-8-12-20(26)21(27)25-17-15-24(16-18-25)13-7-11-19-9-5-4-6-10-19/h4-7,9-11,20H,8,12-18H2,1-3H3/b11-7+/t20-/m0/s1
InChIKeyOWAHKHGOXSCUIL-OEMHODTASA-N
MW399.54 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 60615861) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID60615861
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nametert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H33N3O3/c1-23(2,3)29-22(28)26-14-8-12-20(26)21(27)25-17-15-24(16-18-25)13-7-11-19-9-5-4-6-10-19/h4-7,9-11,20H,8,12-18H2,1-3H3/b11-7+/t20-/m0/s1
InChIKeyOWAHKHGOXSCUIL-OEMHODTASA-N
XLogP3.24
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110414432
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55944324
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 3132194
(1R,6R)-3,4-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 91168088
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 60615861) is tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is OWAHKHGOXSCUIL-OEMHODTASA-N. The full InChI is InChI=1S/C23H33N3O3/c1-23(2,3)29-22(28)26-14-8-12-20(26)21(27)25-17-15-24(16-18-25)13-7-11-19-9-5-4-6-10-19/h4-7,9-11,20H,8,12-18H2,1-3H3/b11-7+/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 60615861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).