benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

C27H34FN3O5 — CID 163226594

IUPACbenzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCN(C)CC1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C27H34FN3O5/c1-30(2)19-27(28)16-23(26(34)36-18-21-10-5-3-6-11-21)31(20-27)25(33)17-29-24(32)14-9-15-35-22-12-7-4-8-13-22/h3-8,10-13,23H,9,14-20H2,1-2H3,(H,29,32)/t23-,27?/m0/s1
InChIKeyCDCDISCJGDLKGE-DCCUJTHKSA-N
MW499.58 g/mol
LogP2.58
Rot. Bonds12

About benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 163226594) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID163226594
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Namebenzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCN(C)CC1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C27H34FN3O5/c1-30(2)19-27(28)16-23(26(34)36-18-21-10-5-3-6-11-21)31(20-27)25(33)17-29-24(32)14-9-15-35-22-12-7-4-8-13-22/h3-8,10-13,23H,9,14-20H2,1-2H3,(H,29,32)/t23-,27?/m0/s1
InChIKeyCDCDISCJGDLKGE-DCCUJTHKSA-N
XLogP2.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225698
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
benzyl (4R)-4-fluoro-4-(methoxymethyl)-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxylate
CID 170298976
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
benzyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 163226423
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
benzyl (2S,4R)-1-[2-(dibenzofuran-2-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169198072
benzyl (2S,4R)-1-[2-(dibenzothiophene-3-carbonylamino)acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 169199334
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (CID 163226594) is benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is CN(C)CC1(F)C[C@@H](C(=O)OCc2ccccc2)N(C(=O)CNC(=O)CCCOc2ccccc2)C1.
What is the InChIKey of benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is CDCDISCJGDLKGE-DCCUJTHKSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-30(2)19-27(28)16-23(26(34)36-18-21-10-5-3-6-11-21)31(20-27)25(33)17-29-24(32)14-9-15-35-22-12-7-4-8-13-22/h3-8,10-13,23H,9,14-20H2,1-2H3,(H,29,32)/t23-,27?/m0/s1.
What are the key properties of benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 2.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).