(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide

C17H20FN3O4 — CID 129208964

IUPAC(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILESC/C(=C\O)NC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(C)c2)C1
InChIInChI=1S/C17H20FN3O4/c1-10-7-13(3-4-14(10)18)20-15(23)12-5-6-21(8-12)17(25)16(24)19-11(2)9-22/h3-4,7,9,12,22H,5-6,8H2,1-2H3,(H,19,24)(H,20,23)/b11-9+/t12-/m0/s1
InChIKeyOYEDZXPAZDIMSC-ZKQHCESOSA-N
MW349.36 g/mol
LogP1.46
Rot. Bonds3

About (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide

(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (PubChem CID 129208964) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
PubChem CID129208964
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILESC/C(=C\O)NC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(C)c2)C1
InChIInChI=1S/C17H20FN3O4/c1-10-7-13(3-4-14(10)18)20-15(23)12-5-6-21(8-12)17(25)16(24)19-11(2)9-22/h3-4,7,9,12,22H,5-6,8H2,1-2H3,(H,19,24)(H,20,23)/b11-9+/t12-/m0/s1
InChIKeyOYEDZXPAZDIMSC-ZKQHCESOSA-N
XLogP1.46
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(2R)-butan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 122535382
N-(4-fluoro-3-methylphenyl)-1-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 122513394
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide
CID 159674801
(3S)-N-(3-chloro-4-fluorophenyl)-1-(2-oxopropanoyl)pyrrolidine-3-carboxamide;sulfane
CID 159674800
(3S)-1-cyclopentylsulfonyl-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 118877225
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
(3S)-1-[2-(tert-butylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 118039071
(3S)-N-(4-fluoro-3-methylphenyl)-1-(2-hydroxycyclohexyl)sulfonylpyrrolidine-3-carboxamide
CID 86301719
2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 91650914
ethane;N-(4-fluoro-3-methylphenyl)-1-oxaldehydoyl-3-sulfanylpiperidine-4-carboxamide;methanol
CID 155717844
1-acetyl-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90511941
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (CID 129208964) is (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is C/C(=C\O)NC(=O)C(=O)N1CC[C@H](C(=O)Nc2ccc(F)c(C)c2)C1.
What is the InChIKey of (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
The InChIKey is OYEDZXPAZDIMSC-ZKQHCESOSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-10-7-13(3-4-14(10)18)20-15(23)12-5-6-21(8-12)17(25)16(24)19-11(2)9-22/h3-4,7,9,12,22H,5-6,8H2,1-2H3,(H,19,24)(H,20,23)/b11-9+/t12-/m0/s1.
What are the key properties of (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
(3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-fluoro-3-methylphenyl)-1-[2-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 129208964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).