[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate

C18H22N2O3 — CID 4991839

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C18H22N2O3/c1-14(10-11-15-7-4-3-5-8-15)19-17(21)13-23-18(22)16-9-6-12-20(16)2/h3-9,12,14H,10-11,13H2,1-2H3,(H,19,21)
InChIKeyDBNOTJGWLVFEJT-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.32
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4991839) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4991839
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccn1C
InChIInChI=1S/C18H22N2O3/c1-14(10-11-15-7-4-3-5-8-15)19-17(21)13-23-18(22)16-9-6-12-20(16)2/h3-9,12,14H,10-11,13H2,1-2H3,(H,19,21)
InChIKeyDBNOTJGWLVFEJT-UHFFFAOYSA-N
XLogP2.32
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647715
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102883
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 1-methylpyrrole-2-carboxylate
CID 7228986
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284674
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] thiophene-2-carboxylate
CID 2355591
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate (CID 4991839) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1cccn1C.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is DBNOTJGWLVFEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14(10-11-15-7-4-3-5-8-15)19-17(21)13-23-18(22)16-9-6-12-20(16)2/h3-9,12,14H,10-11,13H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4991839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).