(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid

C24H23F3N2O6 — CID 178195472

IUPAC(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)N[C@H]1CCO[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C24H23F3N2O6/c1-23(24(25,26)27,21(32)28-18-10-11-34-19(18)20(30)31)29-22(33)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-19H,10-12H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t18-,19+,23?/m0/s1
InChIKeyJMWBKUACVCVRCJ-HXIJRHRVSA-N
MW492.45 g/mol
LogP3.20
Rot. Bonds6

About (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid

(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid (PubChem CID 178195472) has the molecular formula C24H23F3N2O6 and a molecular weight of 492.45 g/mol. Its IUPAC name is (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid
PubChem CID178195472
Molecular FormulaC24H23F3N2O6
Molecular Weight492.45 g/mol
Exact Mass492.15
IUPAC Name(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)N[C@H]1CCO[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C24H23F3N2O6/c1-23(24(25,26)27,21(32)28-18-10-11-34-19(18)20(30)31)29-22(33)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-19H,10-12H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t18-,19+,23?/m0/s1
InChIKeyJMWBKUACVCVRCJ-HXIJRHRVSA-N
XLogP3.20
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]oxolane-2-carboxylic acid
CID 178193969
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827
(2R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178198790
(2S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]amino]oxolane-2-carboxylic acid
CID 178193952
2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-methylamino]-2-methylpropanoic acid
CID 178202462
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]oxolane-2-carboxylic acid
CID 178191249
2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 165495626
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178193574
(2S,3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]oxolane-2-carboxylic acid
CID 178191074
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]oxolane-2-carboxylic acid
CID 178195532
1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 178195988
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]-prop-2-enylamino]acetic acid
CID 165486788

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid (CID 178195472) is (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)N[C@H]1CCO[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid?
The InChIKey is JMWBKUACVCVRCJ-HXIJRHRVSA-N. The full InChI is InChI=1S/C24H23F3N2O6/c1-23(24(25,26)27,21(32)28-18-10-11-34-19(18)20(30)31)29-22(33)35-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-19H,10-12H2,1H3,(H,28,32)(H,29,33)(H,30,31)/t18-,19+,23?/m0/s1.
What are the key properties of (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid?
(2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid has a molecular weight of 492.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3,3-trifluoro-2-methylpropanoyl]amino]oxolane-2-carboxylic acid is sourced from PubChem (CID 178195472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).