tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

C25H35N3O4 — CID 90675580

IUPACtert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(C(=O)[C@@H]2CCC(=O)N2C/C=C/c2ccccc2)C1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(31)26-17-20-12-7-15-27(18-20)23(30)21-13-14-22(29)28(21)16-8-11-19-9-5-4-6-10-19/h4-6,8-11,20-21H,7,12-18H2,1-3H3,(H,26,31)/b11-8+/t20?,21-/m0/s1
InChIKeyVFZHVGXQUPMIRM-BOIIPQEYSA-N
MW441.57 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675580) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675580
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(C(=O)[C@@H]2CCC(=O)N2C/C=C/c2ccccc2)C1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)32-24(31)26-17-20-12-7-15-27(18-20)23(30)21-13-14-22(29)28(21)16-8-11-19-9-5-4-6-10-19/h4-6,8-11,20-21H,7,12-18H2,1-3H3,(H,26,31)/b11-8+/t20?,21-/m0/s1
InChIKeyVFZHVGXQUPMIRM-BOIIPQEYSA-N
XLogP3.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675580) is tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(C(=O)[C@@H]2CCC(=O)N2C/C=C/c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is VFZHVGXQUPMIRM-BOIIPQEYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)32-24(31)26-17-20-12-7-15-27(18-20)23(30)21-13-14-22(29)28(21)16-8-11-19-9-5-4-6-10-19/h4-6,8-11,20-21H,7,12-18H2,1-3H3,(H,26,31)/b11-8+/t20?,21-/m0/s1.
What are the key properties of tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2S)-5-oxo-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).