methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate

C23H20F2N2O4 — CID 170296825

IUPACmethyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OC)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C23H20F2N2O4/c1-13-9-19(22(30)31-2)27(12-13)20(28)11-26-21(29)14-7-8-18-16(10-14)15-5-3-4-6-17(15)23(18,24)25/h3-8,10,19H,1,9,11-12H2,2H3,(H,26,29)/t19-/m0/s1
InChIKeyVIOMEUZBQHTBDP-IBGZPJMESA-N
MW426.42 g/mol
LogP2.87
Rot. Bonds4

About methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 170296825) has the molecular formula C23H20F2N2O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
PubChem CID170296825
Molecular FormulaC23H20F2N2O4
Molecular Weight426.42 g/mol
Exact Mass426.14
IUPAC Namemethyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OC)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C23H20F2N2O4/c1-13-9-19(22(30)31-2)27(12-13)20(28)11-26-21(29)14-7-8-18-16(10-14)15-5-3-4-6-17(15)23(18,24)25/h3-8,10,19H,1,9,11-12H2,2H3,(H,26,29)/t19-/m0/s1
InChIKeyVIOMEUZBQHTBDP-IBGZPJMESA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
9,9-difluoro-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 170299334
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
CID 170165779
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
CID 170293531
9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide
CID 169199420
benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
CID 169198889
N-[2-[(2S,4R)-4-[(dimethylamino)methyl]-2-(hydrazinecarbonyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-9,9-difluorofluorene-3-carboxamide
CID 170298376
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
CID 169197504
(4R)-1-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 169198775
9,9-dimethyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 169197880

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate (CID 170296825) is methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate is C=C1C[C@@H](C(=O)OC)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1.
What is the InChIKey of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is VIOMEUZBQHTBDP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F2N2O4/c1-13-9-19(22(30)31-2)27(12-13)20(28)11-26-21(29)14-7-8-18-16(10-14)15-5-3-4-6-17(15)23(18,24)25/h3-8,10,19H,1,9,11-12H2,2H3,(H,26,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 170296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).