ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

C21H27FN2O4 — CID 9374364

IUPACethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H27FN2O4/c1-2-28-21(27)16-4-3-10-24(13-16)20(26)17-12-19(25)23(14-17)11-9-15-5-7-18(22)8-6-15/h5-8,16-17H,2-4,9-14H2,1H3/t16-,17+/m1/s1
InChIKeyKCWSMKQBFHVUOG-SJORKVTESA-N
MW390.46 g/mol
LogP2.02
Rot. Bonds6

About ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 9374364) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID9374364
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nameethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)C1
InChIInChI=1S/C21H27FN2O4/c1-2-28-21(27)16-4-3-10-24(13-16)20(26)17-12-19(25)23(14-17)11-9-15-5-7-18(22)8-6-15/h5-8,16-17H,2-4,9-14H2,1H3/t16-,17+/m1/s1
InChIKeyKCWSMKQBFHVUOG-SJORKVTESA-N
XLogP2.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109609
1-[2-(4-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 6497413
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
methyl 1-[1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 6461917
ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109661
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
(4S)-1-[2-(4-fluorophenyl)ethyl]-4-[(2R)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9374038
(4S)-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 29056896
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715
ethyl (3S)-1-[(3R)-1-cyclohexyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93018624
ethyl (3S)-1-[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9364684

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (CID 9374364) is ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)C1.
What is the InChIKey of ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is KCWSMKQBFHVUOG-SJORKVTESA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-2-28-21(27)16-4-3-10-24(13-16)20(26)17-12-19(25)23(14-17)11-9-15-5-7-18(22)8-6-15/h5-8,16-17H,2-4,9-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 9374364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).