[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C22H28N2O3 — CID 8672512

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C22H28N2O3/c1-5-14(2)18-8-6-7-9-20(18)23-21(25)13-27-22(26)19-12-15(3)24(16(19)4)17-10-11-17/h6-9,12,14,17H,5,10-11,13H2,1-4H3,(H,23,25)/t14-/m1/s1
InChIKeyNWUDHXWSPKKTCW-CQSZACIVSA-N
MW368.48 g/mol
LogP4.75
Rot. Bonds7

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672512) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672512
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C
InChIInChI=1S/C22H28N2O3/c1-5-14(2)18-8-6-7-9-20(18)23-21(25)13-27-22(26)19-12-15(3)24(16(19)4)17-10-11-17/h6-9,12,14,17H,5,10-11,13H2,1-4H3,(H,23,25)/t14-/m1/s1
InChIKeyNWUDHXWSPKKTCW-CQSZACIVSA-N
XLogP4.75
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-[[(2S)-butan-2-yl]-[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 51565065
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540473
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062697
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2496453
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649135
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-(3-methylbutylamino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672593
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849901

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672512) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1cc(C)n(C2CC2)c1C.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is NWUDHXWSPKKTCW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-5-14(2)18-8-6-7-9-20(18)23-21(25)13-27-22(26)19-12-15(3)24(16(19)4)17-10-11-17/h6-9,12,14,17H,5,10-11,13H2,1-4H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).