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

C18H21N3O5 — CID 18102883

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C18H21N3O5/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)12-26-18(23)16-10-15(21(24)25)11-20(16)2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,19,22)
InChIKeyHGBIMYRWKINBHU-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.23
Rot. Bonds8

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

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 18102883) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID18102883
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C18H21N3O5/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)12-26-18(23)16-10-15(21(24)25)11-20(16)2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,19,22)
InChIKeyHGBIMYRWKINBHU-UHFFFAOYSA-N
XLogP2.23
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103073
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103001
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531354
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 15978165
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390015
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[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-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 18102883) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is HGBIMYRWKINBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)12-26-18(23)16-10-15(21(24)25)11-20(16)2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,19,22).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 18102883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).