[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate

C17H25NO3 — CID 2394346

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)13-8-6-12(7-9-13)16(20)21-11-15(19)14-5-4-10-18-14/h4-5,10,12-13,18H,6-9,11H2,1-3H3
InChIKeyMJILJZHJJHBZMV-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.59
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 2394346) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID2394346
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)13-8-6-12(7-9-13)16(20)21-11-15(19)14-5-4-10-18-14/h4-5,10,12-13,18H,6-9,11H2,1-3H3
InChIKeyMJILJZHJJHBZMV-UHFFFAOYSA-N
XLogP3.59
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 2394346) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OCC(=O)c2ccc[nH]2)CC1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is MJILJZHJJHBZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)13-8-6-12(7-9-13)16(20)21-11-15(19)14-5-4-10-18-14/h4-5,10,12-13,18H,6-9,11H2,1-3H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 2394346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).