(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid

C25H26F2N2O5 — CID 156690904

IUPAC(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)N1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C25H26F2N2O5/c1-28(21(23(31)32)14-22(30)29-12-10-25(26,27)11-13-29)24(33)34-15-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,20-21H,10-15H2,1H3,(H,31,32)/t21-/m0/s1
InChIKeyDNCTXDRPXINNDV-NRFANRHFSA-N
MW472.49 g/mol
LogP3.97
Rot. Bonds6

About (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid

(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid (PubChem CID 156690904) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
PubChem CID156690904
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)N1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C25H26F2N2O5/c1-28(21(23(31)32)14-22(30)29-12-10-25(26,27)11-13-29)24(33)34-15-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,20-21H,10-15H2,1H3,(H,31,32)/t21-/m0/s1
InChIKeyDNCTXDRPXINNDV-NRFANRHFSA-N
XLogP3.97
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
9H-fluoren-9-ylmethyl N-[(2S)-4-(4,4-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
CID 175170385
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
(2S)-3-(2-ethylphenoxy)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 170898095
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-morpholin-4-ylbutanoic acid
CID 146471451
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid (CID 156690904) is (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)N1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is DNCTXDRPXINNDV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-28(21(23(31)32)14-22(30)29-12-10-25(26,27)11-13-29)24(33)34-15-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-9,20-21H,10-15H2,1H3,(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid?
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 156690904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).