tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate

C19H26FN3O4 — CID 52536326

IUPACtert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
SMILESCc1ccc(N2C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)CC2=O)c(F)c1
InChIInChI=1S/C19H26FN3O4/c1-12-5-6-15(14(20)9-12)23-11-13(10-16(23)24)17(25)21-7-8-22-18(26)27-19(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyLCJGGNIEIDNNFU-ZDUSSCGKSA-N
MW379.43 g/mol
LogP2.13
Rot. Bonds5

About tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 52536326) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID52536326
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Nametert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
SMILESCc1ccc(N2C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)CC2=O)c(F)c1
InChIInChI=1S/C19H26FN3O4/c1-12-5-6-15(14(20)9-12)23-11-13(10-16(23)24)17(25)21-7-8-22-18(26)27-19(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyLCJGGNIEIDNNFU-ZDUSSCGKSA-N
XLogP2.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 39351871
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
1-(2-fluoro-4-methylphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751672
1-(2-fluoro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55606546
N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55844211
1-(2-fluoro-4-methylphenyl)-N-[(1-hydroxycyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 111539807
1-(2,4-difluorophenyl)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55617125
(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 94021870
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 29131189
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
1-(2-fluoro-4-methylphenyl)-5-oxo-N-[3-(1-phenylethoxy)propyl]pyrrolidine-3-carboxamide
CID 55615728
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate (CID 52536326) is tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate is Cc1ccc(N2C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)CC2=O)c(F)c1.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is LCJGGNIEIDNNFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-12-5-6-15(14(20)9-12)23-11-13(10-16(23)24)17(25)21-7-8-22-18(26)27-19(2,3)4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,21,25)(H,22,26)/t13-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 379.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 52536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).