ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

C20H26N2O4 — CID 1241715

IUPACethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)C1
InChIInChI=1S/C20H26N2O4/c1-3-26-20(25)15-5-4-10-21(12-15)19(24)16-11-18(23)22(13-16)17-8-6-14(2)7-9-17/h6-9,15-16H,3-5,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyJLCAGFRBKWHFOE-HOTGVXAUSA-N
MW358.44 g/mol
LogP2.15
Rot. Bonds4

About ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 1241715) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID1241715
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)C1
InChIInChI=1S/C20H26N2O4/c1-3-26-20(25)15-5-4-10-21(12-15)19(24)16-11-18(23)22(13-16)17-8-6-14(2)7-9-17/h6-9,15-16H,3-5,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyJLCAGFRBKWHFOE-HOTGVXAUSA-N
XLogP2.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 6459232
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9352146
(3S)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136562
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232
(3S)-1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 9440802
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
ethyl (3S)-1-[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9364684
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624
ethyl (3R)-1-[(3S)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018625
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 17081750

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (CID 1241715) is ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)C1.
What is the InChIKey of ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is JLCAGFRBKWHFOE-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-26-20(25)15-5-4-10-21(12-15)19(24)16-11-18(23)22(13-16)17-8-6-14(2)7-9-17/h6-9,15-16H,3-5,10-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 1241715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).