(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide

C16H19FN2O2 — CID 40911334

IUPAC(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
SMILESC/C=C\C(=O)NC[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O2/c1-2-3-15(20)18-9-13-8-16(21)19(11-13)10-12-4-6-14(17)7-5-12/h2-7,13H,8-11H2,1H3,(H,18,20)/b3-2-/t13-/m1/s1
InChIKeyHQNGKPJSKHBBAR-XQJDBVBESA-N
MW290.34 g/mol
LogP1.87
Rot. Bonds5

About (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide

(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide (PubChem CID 40911334) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
PubChem CID40911334
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
SMILESC/C=C\C(=O)NC[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O2/c1-2-3-15(20)18-9-13-8-16(21)19(11-13)10-12-4-6-14(17)7-5-12/h2-7,13H,8-11H2,1H3,(H,18,20)/b3-2-/t13-/m1/s1
InChIKeyHQNGKPJSKHBBAR-XQJDBVBESA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919398
4-bromo-N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]butanamide
CID 16919535
N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 40911335
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
1-(4-fluorophenyl)-3-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 40923279
N-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16919409
3-cyclopentyl-N-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40911327
ethyl 2-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methylamino]-2-oxoacetate
CID 16919419
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 40923512

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide?
The IUPAC name of (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide (CID 40911334) is (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide?
The canonical SMILES for (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide is C/C=C\C(=O)NC[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide?
The InChIKey is HQNGKPJSKHBBAR-XQJDBVBESA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-2-3-15(20)18-9-13-8-16(21)19(11-13)10-12-4-6-14(17)7-5-12/h2-7,13H,8-11H2,1H3,(H,18,20)/b3-2-/t13-/m1/s1.
What are the key properties of (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide?
(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide has a molecular weight of 290.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide is sourced from PubChem (CID 40911334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).