tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H34FN3O4 — CID 166459719

IUPACtert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(F)c1
InChIInChI=1S/C25H34FN3O4/c1-8-16-11-12-17(18(26)14-16)15-27-21(30)19-10-9-13-29(19)22(31)20(24(2,3)4)28-23(32)33-25(5,6)7/h1,11-12,14,19-20H,9-10,13,15H2,2-7H3,(H,27,30)(H,28,32)
InChIKeyKRXITJIXRPMEOA-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166459719) has the molecular formula C25H34FN3O4 and a molecular weight of 459.56 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID166459719
Molecular FormulaC25H34FN3O4
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(F)c1
InChIInChI=1S/C25H34FN3O4/c1-8-16-11-12-17(18(26)14-16)15-27-21(30)19-10-9-13-29(19)22(31)20(24(2,3)4)28-23(32)33-25(5,6)7/h1,11-12,14,19-20H,9-10,13,15H2,2-7H3,(H,27,30)(H,28,32)
InChIKeyKRXITJIXRPMEOA-UHFFFAOYSA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4R)-5-[2-[(4-ethynylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]acetate
CID 167284742
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
(2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-[(4-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 10885184
tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89380415
2-[4-chloro-2-[[[1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]methyl]phenoxy]acetic acid
CID 23543220
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170583726
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 66822386
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166459719) is tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(CNC(=O)C2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KRXITJIXRPMEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4/c1-8-16-11-12-17(18(26)14-16)15-27-21(30)19-10-9-13-29(19)22(31)20(24(2,3)4)28-23(32)33-25(5,6)7/h1,11-12,14,19-20H,9-10,13,15H2,2-7H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 459.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(4-ethynyl-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).