tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C24H33N3O5 — CID 56538766

IUPACtert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1OCCNC(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N3O5/c1-24(2,3)32-23(29)26-15-11-18(12-16-26)27-14-7-8-19(27)22(28)25-13-17-31-21-10-6-5-9-20(21)30-4/h5-10,14,18H,11-13,15-17H2,1-4H3,(H,25,28)
InChIKeyDACGATYAVVJXGG-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 56538766) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID56538766
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1OCCNC(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N3O5/c1-24(2,3)32-23(29)26-15-11-18(12-16-26)27-14-7-8-19(27)22(28)25-13-17-31-21-10-6-5-9-20(21)30-4/h5-10,14,18H,11-13,15-17H2,1-4H3,(H,25,28)
InChIKeyDACGATYAVVJXGG-UHFFFAOYSA-N
XLogP3.88
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[2-[(4-methoxy-3-methylphenyl)carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
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CID 56515172
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
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N-[2-(4-aminophenoxy)ethyl]-1-cyclopropylpyrrole-2-carboxamide
CID 63237978
tert-butyl 4-[2-[4-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56580212
1-cyclopropyl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 47127459
tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 56538766) is tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is COc1ccccc1OCCNC(=O)c1cccn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is DACGATYAVVJXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-24(2,3)32-23(29)26-15-11-18(12-16-26)27-14-7-8-19(27)22(28)25-13-17-31-21-10-6-5-9-20(21)30-4/h5-10,14,18H,11-13,15-17H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(2-methoxyphenoxy)ethylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56538766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).