(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid

C23H22F2N2O4S — CID 170165779

IUPAC(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
SMILESCCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C23H22F2N2O4S/c1-2-32-14-10-19(22(30)31)27(12-14)20(28)11-26-21(29)13-7-8-18-16(9-13)15-5-3-4-6-17(15)23(18,24)25/h3-9,14,19H,2,10-12H2,1H3,(H,26,29)(H,30,31)/t14-,19+/m1/s1
InChIKeyZTYOCMOITVUBJV-KUHUBIRLSA-N
MW460.50 g/mol
LogP3.34
Rot. Bonds6

About (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 170165779) has the molecular formula C23H22F2N2O4S and a molecular weight of 460.50 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID170165779
Molecular FormulaC23H22F2N2O4S
Molecular Weight460.50 g/mol
Exact Mass460.13
IUPAC Name(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
SMILESCCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1
InChIInChI=1S/C23H22F2N2O4S/c1-2-32-14-10-19(22(30)31)27(12-14)20(28)11-26-21(29)13-7-8-18-16(9-13)15-5-3-4-6-17(15)23(18,24)25/h3-9,14,19H,2,10-12H2,1H3,(H,26,29)(H,30,31)/t14-,19+/m1/s1
InChIKeyZTYOCMOITVUBJV-KUHUBIRLSA-N
XLogP3.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4R)-1-[2-[(9,9-difluoro-7-methylfluorene-3-carbonyl)amino]acetyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 169198775
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
CID 170296825
9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide
CID 169199420
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-fluoro-4-[(8-methoxy-8-oxooctoxy)methyl]pyrrolidine-2-carboxylic acid
CID 169197504
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 170295032
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
N-[2-[(2S,4R)-4-[(dimethylamino)methyl]-2-(hydrazinecarbonyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-9,9-difluorofluorene-3-carboxamide
CID 170298376
(2S,4R)-N-[(1S)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-phenoxypyrrolidine-2-carboxamide
CID 169197987

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid (CID 170165779) is (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid is CCS[C@@H]1C[C@@H](C(=O)O)N(C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)C1.
What is the InChIKey of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is ZTYOCMOITVUBJV-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H22F2N2O4S/c1-2-32-14-10-19(22(30)31)27(12-14)20(28)11-26-21(29)13-7-8-18-16(9-13)15-5-3-4-6-17(15)23(18,24)25/h3-9,14,19H,2,10-12H2,1H3,(H,26,29)(H,30,31)/t14-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 460.50 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170165779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).