(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate

C18H21NO4 — CID 123563316

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)c1ccc(C2CC2C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)12-6-4-11(5-7-12)13-10-14(13)17(22)23-19-15(20)8-9-16(19)21/h4-9,13-14,20-21H,10H2,1-3H3
InChIKeyPZYSAPRYAUMQOO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.96
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate (PubChem CID 123563316) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate
PubChem CID123563316
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)c1ccc(C2CC2C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)12-6-4-11(5-7-12)13-10-14(13)17(22)23-19-15(20)8-9-16(19)21/h4-9,13-14,20-21H,10H2,1-3H3
InChIKeyPZYSAPRYAUMQOO-UHFFFAOYSA-N
XLogP2.96
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate (CID 123563316) is (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate is CC(C)(C)c1ccc(C2CC2C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate?
The InChIKey is PZYSAPRYAUMQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)12-6-4-11(5-7-12)13-10-14(13)17(22)23-19-15(20)8-9-16(19)21/h4-9,13-14,20-21H,10H2,1-3H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(4-tert-butylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 123563316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).