2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid

C28H27FN2O4 — CID 170882781

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(N2CCCC2)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27FN2O4/c29-25-16-19(31-13-5-6-14-31)12-11-18(25)15-26(27(32)33)30-28(34)35-17-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-12,16,24,26H,5-6,13-15,17H2,(H,30,34)(H,32,33)
InChIKeyHFVMXZCCWRIRES-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.96
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid (PubChem CID 170882781) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
PubChem CID170882781
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(N2CCCC2)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27FN2O4/c29-25-16-19(31-13-5-6-14-31)12-11-18(25)15-26(27(32)33)30-28(34)35-17-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-12,16,24,26H,5-6,13-15,17H2,(H,30,34)(H,32,33)
InChIKeyHFVMXZCCWRIRES-UHFFFAOYSA-N
XLogP4.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)propanoic acid
CID 170882731
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
3-(3,5-dichloro-2-methyl-4-piperidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882869
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666231
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-(3-ethyl-5-methyl-4-pyrrolidin-1-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882879
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-morpholin-4-ylphenyl)propanoic acid
CID 170883114
(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451437

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid (CID 170882781) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid is O=C(NC(Cc1ccc(N2CCCC2)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
The InChIKey is HFVMXZCCWRIRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O4/c29-25-16-19(31-13-5-6-14-31)12-11-18(25)15-26(27(32)33)30-28(34)35-17-24-22-9-3-1-7-20(22)21-8-2-4-10-23(21)24/h1-4,7-12,16,24,26H,5-6,13-15,17H2,(H,30,34)(H,32,33).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid has a molecular weight of 474.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)propanoic acid is sourced from PubChem (CID 170882781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).