[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H27N3O5 — CID 8015179

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C20H27N3O5/c1-5-13-6-8-15(9-7-13)23-11-14(10-17(23)25)18(26)28-12-16(24)21-19(27)22-20(2,3)4/h6-9,14H,5,10-12H2,1-4H3,(H2,21,22,24,27)/t14-/m1/s1
InChIKeyNKZRQOYJHOWZSB-CQSZACIVSA-N
MW389.45 g/mol
LogP1.77
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8015179) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8015179
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC2=O)cc1
InChIInChI=1S/C20H27N3O5/c1-5-13-6-8-15(9-7-13)23-11-14(10-17(23)25)18(26)28-12-16(24)21-19(27)22-20(2,3)4/h6-9,14H,5,10-12H2,1-4H3,(H2,21,22,24,27)/t14-/m1/s1
InChIKeyNKZRQOYJHOWZSB-CQSZACIVSA-N
XLogP1.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524390
[2-(ethylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871489
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524636
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871448
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3152277
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(methylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524450
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(4-ethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 1079931
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16600429
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954614

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8015179) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2C[C@H](C(=O)OCC(=O)NC(=O)NC(C)(C)C)CC2=O)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NKZRQOYJHOWZSB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-13-6-8-15(9-7-13)23-11-14(10-17(23)25)18(26)28-12-16(24)21-19(27)22-20(2,3)4/h6-9,14H,5,10-12H2,1-4H3,(H2,21,22,24,27)/t14-/m1/s1.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8015179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).