[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H30N2O4 — CID 55422444

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OC(C)C(=O)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C22H30N2O4/c1-3-17-8-10-19(11-9-17)24-15-18(14-20(24)25)22(27)28-16(2)21(26)23-12-6-4-5-7-13-23/h8-11,16,18H,3-7,12-15H2,1-2H3
InChIKeyGYHIHBUSAQGWGD-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.94
Rot. Bonds5

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55422444) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55422444
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OC(C)C(=O)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C22H30N2O4/c1-3-17-8-10-19(11-9-17)24-15-18(14-20(24)25)22(27)28-16(2)21(26)23-12-6-4-5-7-13-23/h8-11,16,18H,3-7,12-15H2,1-2H3
InChIKeyGYHIHBUSAQGWGD-UHFFFAOYSA-N
XLogP2.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524656
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871499
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954630
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956793
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871493
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119594440
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524613
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871525
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46611881
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119518509
N-butan-2-yl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2926634

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55422444) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OC(C)C(=O)N3CCCCCC3)CC2=O)cc1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GYHIHBUSAQGWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-3-17-8-10-19(11-9-17)24-15-18(14-20(24)25)22(27)28-16(2)21(26)23-12-6-4-5-7-13-23/h8-11,16,18H,3-7,12-15H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).