[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H25NO4 — CID 7191612

IUPAC[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C21H25NO4/c1-6-12(2)16-7-9-17(10-8-16)18(24)11-26-21(25)20-13(3)19(15(5)23)14(4)22-20/h7-10,12,22H,6,11H2,1-5H3/t12-/m0/s1
InChIKeyFVTAAXGYXDNBGZ-LBPRGKRZSA-N
MW355.43 g/mol
LogP4.39
Rot. Bonds7

About [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7191612) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7191612
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C21H25NO4/c1-6-12(2)16-7-9-17(10-8-16)18(24)11-26-21(25)20-13(3)19(15(5)23)14(4)22-20/h7-10,12,22H,6,11H2,1-5H3/t12-/m0/s1
InChIKeyFVTAAXGYXDNBGZ-LBPRGKRZSA-N
XLogP4.39
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
4-acetyl-N-[4-[(2S)-butan-2-yl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 7951887
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209211
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560410
2-O-[2-(4-butylphenyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278550
4-O-methyl 2-O-[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791287
2-O-ethyl 4-O-[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501866
[2-(2,6-dimethylphenyl)-2-oxoethyl] 4-butan-2-ylbenzoate
CID 175615948
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3502180

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7191612) is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC[C@H](C)c1ccc(C(=O)COC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is FVTAAXGYXDNBGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-12(2)16-7-9-17(10-8-16)18(24)11-26-21(25)20-13(3)19(15(5)23)14(4)22-20/h7-10,12,22H,6,11H2,1-5H3/t12-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7191612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).