tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate

C27H38N4O4 — CID 56515172

IUPACtert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)N2CCN(CCOc3ccccc3)CC2)CC1
InChIInChI=1S/C27H38N4O4/c1-27(2,3)35-26(33)30-14-11-22(12-15-30)31-13-7-10-24(31)25(32)29-18-16-28(17-19-29)20-21-34-23-8-5-4-6-9-23/h4-10,13,22H,11-12,14-21H2,1-3H3
InChIKeyIXRNVNLSJDSDRG-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56515172) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56515172
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nametert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)N2CCN(CCOc3ccccc3)CC2)CC1
InChIInChI=1S/C27H38N4O4/c1-27(2,3)35-26(33)30-14-11-22(12-15-30)31-13-7-10-24(31)25(32)29-18-16-28(17-19-29)20-21-34-23-8-5-4-6-9-23/h4-10,13,22H,11-12,14-21H2,1-3H3
InChIKeyIXRNVNLSJDSDRG-UHFFFAOYSA-N
XLogP3.90
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 59373082
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-[4-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56580212
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
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tert-butyl 4-[2-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56514391
tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56538766
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[2-(2-ethylsulfonylethylcarbamoyl)pyrrol-1-yl]piperidine-1-carboxylate
CID 56580959
tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56515172) is tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cccc2C(=O)N2CCN(CCOc3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is IXRNVNLSJDSDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-27(2,3)35-26(33)30-14-11-22(12-15-30)31-13-7-10-24(31)25(32)29-18-16-28(17-19-29)20-21-34-23-8-5-4-6-9-23/h4-10,13,22H,11-12,14-21H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).