(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide

C20H28FN3O3 — CID 91940656

IUPAC(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide
SMILESCC=C(C)CN1C[C@@H](NC(=O)c2ccc(F)c(OC)c2)C[C@H]1C(=O)NCC
InChIInChI=1S/C20H28FN3O3/c1-5-13(3)11-24-12-15(10-17(24)20(26)22-6-2)23-19(25)14-7-8-16(21)18(9-14)27-4/h5,7-9,15,17H,6,10-12H2,1-4H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1
InChIKeyPMIOUIAAMWPURF-RDJZCZTQSA-N
MW377.46 g/mol
LogP2.11
Rot. Bonds7

About (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide (PubChem CID 91940656) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide
PubChem CID91940656
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide
SMILESCC=C(C)CN1C[C@@H](NC(=O)c2ccc(F)c(OC)c2)C[C@H]1C(=O)NCC
InChIInChI=1S/C20H28FN3O3/c1-5-13(3)11-24-12-15(10-17(24)20(26)22-6-2)23-19(25)14-7-8-16(21)18(9-14)27-4/h5,7-9,15,17H,6,10-12H2,1-4H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1
InChIKeyPMIOUIAAMWPURF-RDJZCZTQSA-N
XLogP2.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]-1H-indole-6-carboxamide
CID 72857859
(2S,4R)-N-ethyl-4-[(3-hydroxy-4-methylbenzoyl)amino]-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 72907895
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-fluoro-3-methoxybenzamide
CID 81285092
(2S,4R)-N-ethyl-1-(3-methylbut-2-enyl)-4-[(4-propylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 72865853
N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
CID 72880705
N-(4-chlorocyclohexyl)-4-fluoro-3-methoxybenzamide
CID 113271600
N-ethyl-4-[[3-(3-fluorophenyl)benzoyl]amino]-1-methylpyrrolidine-2-carboxamide
CID 156607245
(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 72925389
N-[5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 156605916
methyl (2S,4S)-1-[(E)-2-methylbut-2-enyl]-4-[(3-methylthiophene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 126462195
N-(2-bromoethyl)-4-fluoro-3-methoxybenzamide
CID 81284787

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide (CID 91940656) is (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide is CC=C(C)CN1C[C@@H](NC(=O)c2ccc(F)c(OC)c2)C[C@H]1C(=O)NCC.
What is the InChIKey of (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide?
The InChIKey is PMIOUIAAMWPURF-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H28FN3O3/c1-5-13(3)11-24-12-15(10-17(24)20(26)22-6-2)23-19(25)14-7-8-16(21)18(9-14)27-4/h5,7-9,15,17H,6,10-12H2,1-4H3,(H,22,26)(H,23,25)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide has a molecular weight of 377.46 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-4-[(4-fluoro-3-methoxybenzoyl)amino]-1-(2-methylbut-2-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91940656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).