methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate

C23H30N2O3 — CID 3685626

IUPACmethyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(C(C)(C)C)cc2)c(C(N)=O)c(C)n1C1CC1
InChIInChI=1S/C23H30N2O3/c1-14-20(22(24)27)21(15-6-8-16(9-7-15)23(2,3)4)18(12-13-19(26)28-5)25(14)17-10-11-17/h6-9,17H,10-13H2,1-5H3,(H2,24,27)
InChIKeyNZBRSFPHPOQKSI-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.30
Rot. Bonds6

About methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate

methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate (PubChem CID 3685626) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate
PubChem CID3685626
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(C(C)(C)C)cc2)c(C(N)=O)c(C)n1C1CC1
InChIInChI=1S/C23H30N2O3/c1-14-20(22(24)27)21(15-6-8-16(9-7-15)23(2,3)4)18(12-13-19(26)28-5)25(14)17-10-11-17/h6-9,17H,10-13H2,1-5H3,(H2,24,27)
InChIKeyNZBRSFPHPOQKSI-UHFFFAOYSA-N
XLogP4.30
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate (CID 3685626) is methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(C(C)(C)C)cc2)c(C(N)=O)c(C)n1C1CC1.
What is the InChIKey of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate?
The InChIKey is NZBRSFPHPOQKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-14-20(22(24)27)21(15-6-8-16(9-7-15)23(2,3)4)18(12-13-19(26)28-5)25(14)17-10-11-17/h6-9,17H,10-13H2,1-5H3,(H2,24,27).
What are the key properties of methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate?
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate has a molecular weight of 382.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-1-cyclopropyl-5-methylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3685626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).