3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid

C25H26F2N2O5 — CID 178191914

IUPAC3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26F2N2O5/c26-25(27,23(31)32)14-28-22(30)19-11-5-6-12-21(19)29-24(33)34-13-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,19-21H,5-6,11-14H2,(H,28,30)(H,29,33)(H,31,32)/t19-,21+/m0/s1
InChIKeyZQBDOFWQTUCPDO-PZJWPPBQSA-N
MW472.49 g/mol
LogP3.92
Rot. Bonds7

About 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid

3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid (PubChem CID 178191914) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
PubChem CID178191914
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26F2N2O5/c26-25(27,23(31)32)14-28-22(30)19-11-5-6-12-21(19)29-24(33)34-13-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,19-21H,5-6,11-14H2,(H,28,30)(H,29,33)(H,31,32)/t19-,21+/m0/s1
InChIKeyZQBDOFWQTUCPDO-PZJWPPBQSA-N
XLogP3.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid with MolForge

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Related Compounds

2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 165495626
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2,2-dimethylbutanoic acid
CID 165484240
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]pentanoic acid
CID 178191909
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid
CID 165471465
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
CID 178202829
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2-methoxypropanoic acid
CID 178196314

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid (CID 178191914) is 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid is O=C(N[C@@H]1CCCC[C@@H]1C(=O)NCC(F)(F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is ZQBDOFWQTUCPDO-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c26-25(27,23(31)32)14-28-22(30)19-11-5-6-12-21(19)29-24(33)34-13-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-4,7-10,19-21H,5-6,11-14H2,(H,28,30)(H,29,33)(H,31,32)/t19-,21+/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid?
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 178191914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).