(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid

C23H22F2N2O4 — CID 169199425

IUPAC(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1c2ccccc2-c2ccc(C(=O)NCC(=O)N3C[C@@](F)(CF)CC3C(=O)O)cc21
InChIInChI=1S/C23H22F2N2O4/c1-13-15-4-2-3-5-16(15)17-7-6-14(8-18(13)17)21(29)26-10-20(28)27-12-23(25,11-24)9-19(27)22(30)31/h2-8,13,19H,9-12H2,1H3,(H,26,29)(H,30,31)/t13?,19?,23-/m0/s1
InChIKeyVHCWLGSQMSNRRG-BEXBKVIRSA-N
MW428.44 g/mol
LogP2.91
Rot. Bonds5

About (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid

(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 169199425) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID169199425
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC1c2ccccc2-c2ccc(C(=O)NCC(=O)N3C[C@@](F)(CF)CC3C(=O)O)cc21
InChIInChI=1S/C23H22F2N2O4/c1-13-15-4-2-3-5-16(15)17-7-6-14(8-18(13)17)21(29)26-10-20(28)27-12-23(25,11-24)9-19(27)22(30)31/h2-8,13,19H,9-12H2,1H3,(H,26,29)(H,30,31)/t13?,19?,23-/m0/s1
InChIKeyVHCWLGSQMSNRRG-BEXBKVIRSA-N
XLogP2.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415
1-[2-[(4-benzoylbenzoyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylic acid
CID 175438576
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
(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
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid
CID 169197541
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(5,5-dioxodibenzothiophene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
CID 170166699
(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxamide
CID 170165194
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(fluoromethyl)-N-[(1R)-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 174197084
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366

Frequently Asked Questions

What is the IUPAC name of (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid (CID 169199425) is (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid is CC1c2ccccc2-c2ccc(C(=O)NCC(=O)N3C[C@@](F)(CF)CC3C(=O)O)cc21.
What is the InChIKey of (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VHCWLGSQMSNRRG-BEXBKVIRSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-13-15-4-2-3-5-16(15)17-7-6-14(8-18(13)17)21(29)26-10-20(28)27-12-23(25,11-24)9-19(27)22(30)31/h2-8,13,19H,9-12H2,1H3,(H,26,29)(H,30,31)/t13?,19?,23-/m0/s1.
What are the key properties of (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid?
(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169199425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).