tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C23H34N4O5 — CID 51966139

IUPACtert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C23H34N4O5/c1-14-18(16(3)28)15(2)24-19(14)21(30)27-9-7-8-17(27)20(29)25-10-12-26(13-11-25)22(31)32-23(4,5)6/h17,24H,7-13H2,1-6H3/t17-/m0/s1
InChIKeyZAXGAOKXBYGWSP-KRWDZBQOSA-N
MW446.55 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 51966139) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID51966139
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C23H34N4O5/c1-14-18(16(3)28)15(2)24-19(14)21(30)27-9-7-8-17(27)20(29)25-10-12-26(13-11-25)22(31)32-23(4,5)6/h17,24H,7-13H2,1-6H3/t17-/m0/s1
InChIKeyZAXGAOKXBYGWSP-KRWDZBQOSA-N
XLogP2.52
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 55985020
tert-butyl 4-[1-(furan-2-carbonyl)piperidine-2-carbonyl]piperazine-1-carboxylate
CID 55975170
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110281045
1-O-tert-butyl 2-O-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569687
1-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 42895108
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
tert-butyl 4-[1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55885976
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
CID 143899383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 51966139) is tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is ZAXGAOKXBYGWSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-14-18(16(3)28)15(2)24-19(14)21(30)27-9-7-8-17(27)20(29)25-10-12-26(13-11-25)22(31)32-23(4,5)6/h17,24H,7-13H2,1-6H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 51966139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).