ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate

C16H19FN2O4 — CID 16919419

IUPACethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O4/c1-2-23-16(22)15(21)18-8-12-7-14(20)19(10-12)9-11-3-5-13(17)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,18,21)
InChIKeyTUYFTGQNSJINFP-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.85
Rot. Bonds5

About ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate

ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate (PubChem CID 16919419) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
PubChem CID16919419
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O4/c1-2-23-16(22)15(21)18-8-12-7-14(20)19(10-12)9-11-3-5-13(17)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,18,21)
InChIKeyTUYFTGQNSJINFP-UHFFFAOYSA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
2-ethoxy-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919418
2-ethyl-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919406
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16919409
(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
CID 40911334
1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919535
2-ethoxy-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]naphthalene-1-carboxamide
CID 16919477
3-cyclopentyl-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40911327
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
1-(4-fluorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-5-methyltriazole-4-carboxamide
CID 172906652

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate (CID 16919419) is ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate?
The InChIKey is TUYFTGQNSJINFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-2-23-16(22)15(21)18-8-12-7-14(20)19(10-12)9-11-3-5-13(17)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,18,21).
What are the key properties of ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate?
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate has a molecular weight of 322.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 16919419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).