(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid

C26H28F2N2O5 — CID 178194942

IUPAC(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F
InChIInChI=1S/C26H28F2N2O5/c1-15-16(25(32)33)11-6-12-30(15)23(31)13-22(24(27)28)29-26(34)35-14-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,15-16,21-22,24H,6,11-14H2,1H3,(H,29,34)(H,32,33)/t15-,16-,22?/m0/s1
InChIKeyQEYCKJJIIPIZBP-SOOSJGDTSA-N
MW486.52 g/mol
LogP4.26
Rot. Bonds7

About (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 178194942) has the molecular formula C26H28F2N2O5 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID178194942
Molecular FormulaC26H28F2N2O5
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F
InChIInChI=1S/C26H28F2N2O5/c1-15-16(25(32)33)11-6-12-30(15)23(31)13-22(24(27)28)29-26(34)35-14-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,15-16,21-22,24H,6,11-14H2,1H3,(H,29,34)(H,32,33)/t15-,16-,22?/m0/s1
InChIKeyQEYCKJJIIPIZBP-SOOSJGDTSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 165448778
(2R,3R)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178198407
(2R,3R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178192167
(2S,3S)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-2-ynoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191794
(2S,3S)-1-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 178191638
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178192293
3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]-4,4-difluorobutanoic acid
CID 165480222
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4,4-trifluorobutanoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 165469441
(2S,3S)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-oxazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178198439
(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178191895
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193645

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid (CID 178194942) is (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid is C[C@H]1[C@@H](C(=O)O)CCCN1C(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F.
What is the InChIKey of (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is QEYCKJJIIPIZBP-SOOSJGDTSA-N. The full InChI is InChI=1S/C26H28F2N2O5/c1-15-16(25(32)33)11-6-12-30(15)23(31)13-22(24(27)28)29-26(34)35-14-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,15-16,21-22,24H,6,11-14H2,1H3,(H,29,34)(H,32,33)/t15-,16-,22?/m0/s1.
What are the key properties of (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178194942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).