tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate

C21H32N4O4 — CID 99787582

IUPACtert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H](C(=O)N1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1)n1cccc1
InChIInChI=1S/C21H32N4O4/c1-16(22-9-5-6-10-22)19(27)23-11-7-8-17(14-23)25-13-12-24(15-18(25)26)20(28)29-21(2,3)4/h5-6,9-10,16-17H,7-8,11-15H2,1-4H3/t16-,17+/m0/s1
InChIKeyREUPAGZNVIWLHS-DLBZAZTESA-N
MW404.51 g/mol
LogP2.12
Rot. Bonds3

About tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate

tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 99787582) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID99787582
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H](C(=O)N1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1)n1cccc1
InChIInChI=1S/C21H32N4O4/c1-16(22-9-5-6-10-22)19(27)23-11-7-8-17(14-23)25-13-12-24(15-18(25)26)20(28)29-21(2,3)4/h5-6,9-10,16-17H,7-8,11-15H2,1-4H3/t16-,17+/m0/s1
InChIKeyREUPAGZNVIWLHS-DLBZAZTESA-N
XLogP2.12
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate
CID 99787578
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 3-oxo-4-(oxolan-3-yl)piperazine-1-carboxylate
CID 67085465
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 68951813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate (CID 99787582) is tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate is C[C@@H](C(=O)N1CCC[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2=O)C1)n1cccc1.
What is the InChIKey of tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is REUPAGZNVIWLHS-DLBZAZTESA-N. The full InChI is InChI=1S/C21H32N4O4/c1-16(22-9-5-6-10-22)19(27)23-11-7-8-17(14-23)25-13-12-24(15-18(25)26)20(28)29-21(2,3)4/h5-6,9-10,16-17H,7-8,11-15H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate?
tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-[(3R)-1-[(2S)-2-pyrrol-1-ylpropanoyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 99787582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).