methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate

C22H22F2N2O4 — CID 170293531

IUPACmethyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C22H22F2N2O4/c1-30-21(29)18-7-4-10-26(18)19(27)12-25-20(28)13-8-9-17-15(11-13)14-5-2-3-6-16(14)22(17,23)24/h2-3,5-6,8-9,11,18-19,27H,4,7,10,12H2,1H3,(H,25,28)/t18-,19?/m0/s1
InChIKeyBNKJOTBBNSSOPH-OYKVQYDMSA-N
MW416.42 g/mol
LogP2.49
Rot. Bonds5

About methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate (PubChem CID 170293531) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
PubChem CID170293531
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Namemethyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F
InChIInChI=1S/C22H22F2N2O4/c1-30-21(29)18-7-4-10-26(18)19(27)12-25-20(28)13-8-9-17-15(11-13)14-5-2-3-6-16(14)22(17,23)24/h2-3,5-6,8-9,11,18-19,27H,4,7,10,12H2,1H3,(H,25,28)/t18-,19?/m0/s1
InChIKeyBNKJOTBBNSSOPH-OYKVQYDMSA-N
XLogP2.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.49
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
9,9-difluoro-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 170299334
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
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-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]-N-[(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170294950
9,9-dimethyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]fluorene-3-carboxamide
CID 169197880
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
(2S,4R)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-ethylsulfanylpyrrolidine-2-carboxylic acid
CID 170165779
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]pyrrolidine-2-carboxamide;phenol
CID 169198070
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate (CID 170293531) is methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(O)CNC(=O)c1ccc2c(c1)-c1ccccc1C2(F)F.
What is the InChIKey of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate?
The InChIKey is BNKJOTBBNSSOPH-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-30-21(29)18-7-4-10-26(18)19(27)12-25-20(28)13-8-9-17-15(11-13)14-5-2-3-6-16(14)22(17,23)24/h2-3,5-6,8-9,11,18-19,27H,4,7,10,12H2,1H3,(H,25,28)/t18-,19?/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]-1-hydroxyethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170293531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).