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

C24H24F2N2O5 — CID 170293366

IUPACmethyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@](C)(CO)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C24H24F2N2O5/c1-23(13-29)10-19(22(32)33-2)28(12-23)20(30)11-27-21(31)14-7-8-18-16(9-14)15-5-3-4-6-17(15)24(18,25)26/h3-9,19,29H,10-13H2,1-2H3,(H,27,31)/t19-,23-/m0/s1
InChIKeySWUBIWOQGOWRMQ-CVDCTZTESA-N
MW458.46 g/mol
LogP2.31
Rot. Bonds5

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

methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate (PubChem CID 170293366) has the molecular formula C24H24F2N2O5 and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
PubChem CID170293366
Molecular FormulaC24H24F2N2O5
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Namemethyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@](C)(CO)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C24H24F2N2O5/c1-23(13-29)10-19(22(32)33-2)28(12-23)20(30)11-27-21(31)14-7-8-18-16(9-14)15-5-3-4-6-17(15)24(18,25)26/h3-9,19,29H,10-13H2,1-2H3,(H,27,31)/t19-,23-/m0/s1
InChIKeySWUBIWOQGOWRMQ-CVDCTZTESA-N
XLogP2.31
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methylidenepyrrolidine-2-carboxylate
CID 170296825
benzyl (2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxylate
CID 170292614
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-methoxypyrrolidine-2-carboxylic acid
CID 170299427
benzyl (2S,4R)-4-(azidomethyl)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-fluoropyrrolidine-2-carboxylate
CID 169198889
9,9-difluoro-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 170299334
(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
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
CID 170165779
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
9,9-difluoro-N-[2-[(2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]fluorene-3-carboxamide
CID 169199420
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
CID 170293531
(2S,4R)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-methyl-4-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 170300458

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate (CID 170293366) is methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@](C)(CO)CN1C(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F.
What is the InChIKey of methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate?
The InChIKey is SWUBIWOQGOWRMQ-CVDCTZTESA-N. The full InChI is InChI=1S/C24H24F2N2O5/c1-23(13-29)10-19(22(32)33-2)28(12-23)20(30)11-27-21(31)14-7-8-18-16(9-14)15-5-3-4-6-17(15)24(18,25)26/h3-9,19,29H,10-13H2,1-2H3,(H,27,31)/t19-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 170293366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).