tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate

C28H34F2N2O5 — CID 154936349

IUPACtert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)N1CCC(F)(F)CC1)NC(O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34F2N2O5/c1-27(2,3)37-25(34)23(16-24(33)32-14-12-28(29,30)13-15-32)31-26(35)36-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,26,31,35H,12-17H2,1-3H3/t23-,26?/m0/s1
InChIKeyCSPYJTOKKBMWAQ-ZZHFZYNASA-N
MW516.59 g/mol
LogP4.04
Rot. Bonds8

About tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate

tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate (PubChem CID 154936349) has the molecular formula C28H34F2N2O5 and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate
PubChem CID154936349
Molecular FormulaC28H34F2N2O5
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Nametert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@H](CC(=O)N1CCC(F)(F)CC1)NC(O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34F2N2O5/c1-27(2,3)37-25(34)23(16-24(33)32-14-12-28(29,30)13-15-32)31-26(35)36-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,26,31,35H,12-17H2,1-3H3/t23-,26?/m0/s1
InChIKeyCSPYJTOKKBMWAQ-ZZHFZYNASA-N
XLogP4.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-4-(4,4-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
CID 175170385
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutanoate
CID 162717192
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 156690904
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
8-O-tert-butyl 2-O-(9H-fluoren-9-ylmethyl) 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 71305275
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 122240309
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 172915787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate (CID 154936349) is tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate is CC(C)(C)OC(=O)[C@H](CC(=O)N1CCC(F)(F)CC1)NC(O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate?
The InChIKey is CSPYJTOKKBMWAQ-ZZHFZYNASA-N. The full InChI is InChI=1S/C28H34F2N2O5/c1-27(2,3)37-25(34)23(16-24(33)32-14-12-28(29,30)13-15-32)31-26(35)36-17-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,26,31,35H,12-17H2,1-3H3/t23-,26?/m0/s1.
What are the key properties of tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate?
tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate has a molecular weight of 516.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 154936349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).