cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid

C25H26F2N2O5 — CID 178191945

IUPACcis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC(F)(F)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26F2N2O5/c26-25(27,23(32)29-16-7-5-6-15(12-16)22(30)31)14-28-24(33)34-13-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,15-16,21H,5-7,12-14H2,(H,28,33)(H,29,32)(H,30,31)/t15-,16+/m0/s1
InChIKeyITILJKATAJTLNN-JKSUJKDBSA-N
MW472.49 g/mol
LogP3.92
Rot. Bonds7

About cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178191945) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178191945
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Namecis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC(F)(F)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H26F2N2O5/c26-25(27,23(32)29-16-7-5-6-15(12-16)22(30)31)14-28-24(33)34-13-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,15-16,21H,5-7,12-14H2,(H,28,33)(H,29,32)(H,30,31)/t15-,16+/m0/s1
InChIKeyITILJKATAJTLNN-JKSUJKDBSA-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 cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
cis-(1S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3,3,3-trifluoropropanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192890
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
cis-(1S,3R)-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178198337
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
cis-(1S,3R)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178198355
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192312
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
CID 178202782
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid (CID 178191945) is cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid is O=C(NCC(F)(F)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ITILJKATAJTLNN-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c26-25(27,23(32)29-16-7-5-6-15(12-16)22(30)31)14-28-24(33)34-13-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-4,8-11,15-16,21H,5-7,12-14H2,(H,28,33)(H,29,32)(H,30,31)/t15-,16+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic 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 cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178191945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).