tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate

C23H32N2O3 — CID 67170370

IUPACtert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(-n2c(C)ccc2C)ccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N2O3/c1-16-15-19(25-17(2)7-8-18(25)3)9-10-20(16)23(27)11-13-24(14-12-23)21(26)28-22(4,5)6/h7-10,15,27H,11-14H2,1-6H3
InChIKeyGVWNEZZDZFZUMZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.62
Rot. Bonds2

About tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 67170370) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID67170370
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(-n2c(C)ccc2C)ccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N2O3/c1-16-15-19(25-17(2)7-8-18(25)3)9-10-20(16)23(27)11-13-24(14-12-23)21(26)28-22(4,5)6/h7-10,15,27H,11-14H2,1-6H3
InChIKeyGVWNEZZDZFZUMZ-UHFFFAOYSA-N
XLogP4.62
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)-6-methyl-3-pyridinyl]piperidine-1-carboxylate
CID 118174318
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
tert-butyl 4-(1-benzothiophen-7-yl)-4-hydroxypiperidine-1-carboxylate
CID 12045540
tert-butyl 5-bromospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10451390
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate (CID 67170370) is tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate is Cc1cc(-n2c(C)ccc2C)ccc1C1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is GVWNEZZDZFZUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-15-19(25-17(2)7-8-18(25)3)9-10-20(16)23(27)11-13-24(14-12-23)21(26)28-22(4,5)6/h7-10,15,27H,11-14H2,1-6H3.
What are the key properties of tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,5-dimethylpyrrol-1-yl)-2-methylphenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67170370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).