2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C25H25F3N2O5 — CID 165495626

IUPAC2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C(F)(F)F
InChIInChI=1S/C25H25F3N2O5/c1-24(22(32)33,25(26,27)28)30-21(31)18-11-6-12-20(18)29-23(34)35-13-19-16-9-4-2-7-14(16)15-8-3-5-10-17(15)19/h2-5,7-10,18-20H,6,11-13H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t18-,20+,24?/m1/s1
InChIKeyHWHYFIJBXALKPE-SWTGPKDFSA-N
MW490.48 g/mol
LogP4.22
Rot. Bonds6

About 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 165495626) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID165495626
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C(F)(F)F
InChIInChI=1S/C25H25F3N2O5/c1-24(22(32)33,25(26,27)28)30-21(31)18-11-6-12-20(18)29-23(34)35-13-19-16-9-4-2-7-14(16)15-8-3-5-10-17(15)19/h2-5,7-10,18-20H,6,11-13H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t18-,20+,24?/m1/s1
InChIKeyHWHYFIJBXALKPE-SWTGPKDFSA-N
XLogP4.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178191914
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2,2-dimethylbutanoic acid
CID 165484240
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]-3-methylbutanoic acid
CID 178202829
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
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
(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178193437
2-[[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]pentanoic acid
CID 178194096
3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-2-methoxypropanoic acid
CID 178196314
1-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178191458
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 165495626) is 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HWHYFIJBXALKPE-SWTGPKDFSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-24(22(32)33,25(26,27)28)30-21(31)18-11-6-12-20(18)29-23(34)35-13-19-16-9-4-2-7-14(16)15-8-3-5-10-17(15)19/h2-5,7-10,18-20H,6,11-13H2,1H3,(H,29,34)(H,30,31)(H,32,33)/t18-,20+,24?/m1/s1.
What are the key properties of 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 490.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 165495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).