(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid

C24H26F2N2O4 — CID 169197541

IUPAC(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC1c2ccccc2-c2ccc(C(=O)NCC(O)N3C[C@H](CC(F)F)C[C@H]3C(=O)O)cc21
InChIInChI=1S/C24H26F2N2O4/c1-13-16-4-2-3-5-17(16)18-7-6-15(10-19(13)18)23(30)27-11-22(29)28-12-14(9-21(25)26)8-20(28)24(31)32/h2-7,10,13-14,20-22,29H,8-9,11-12H2,1H3,(H,27,30)(H,31,32)/t13?,14-,20-,22?/m0/s1
InChIKeyCGNBUMKKLFFHAI-GGAAZHJGSA-N
MW444.48 g/mol
LogP3.30
Rot. Bonds7

About (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 169197541) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID169197541
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC1c2ccccc2-c2ccc(C(=O)NCC(O)N3C[C@H](CC(F)F)C[C@H]3C(=O)O)cc21
InChIInChI=1S/C24H26F2N2O4/c1-13-16-4-2-3-5-17(16)18-7-6-15(10-19(13)18)23(30)27-11-22(29)28-12-14(9-21(25)26)8-20(28)24(31)32/h2-7,10,13-14,20-22,29H,8-9,11-12H2,1H3,(H,27,30)(H,31,32)/t13?,14-,20-,22?/m0/s1
InChIKeyCGNBUMKKLFFHAI-GGAAZHJGSA-N
XLogP3.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-2-carbonyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 169199425
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
CID 170293531
benzyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-[(9-methyl-9H-fluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 169199415
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 170299427
2-ethenyl-9-methyl-9H-fluorene
CID 101119570
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
N-[2-(4-methylpiperidin-1-yl)propyl]benzamide
CID 112502434
N-(3-amino-2-hydroxy-3-oxopropyl)naphthalene-2-carboxamide
CID 107261317
3-(4-benzylpiperidine-1-carbonyl)-N-(2-methylpropyl)benzamide
CID 109051316
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 170295032

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid (CID 169197541) is (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid is CC1c2ccccc2-c2ccc(C(=O)NCC(O)N3C[C@H](CC(F)F)C[C@H]3C(=O)O)cc21.
What is the InChIKey of (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CGNBUMKKLFFHAI-GGAAZHJGSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-13-16-4-2-3-5-17(16)18-7-6-15(10-19(13)18)23(30)27-11-22(29)28-12-14(9-21(25)26)8-20(28)24(31)32/h2-7,10,13-14,20-22,29H,8-9,11-12H2,1H3,(H,27,30)(H,31,32)/t13?,14-,20-,22?/m0/s1.
What are the key properties of (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 444.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2,2-difluoroethyl)-1-[1-hydroxy-2-[(9-methyl-9H-fluorene-2-carbonyl)amino]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169197541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).