3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21F2NO4 — CID 103841394

IUPAC3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)F)c1
InChIInChI=1S/C25H21F2NO4/c26-24(27)16-7-5-6-15(12-16)22(13-23(29)30)28-25(31)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,24H,13-14H2,(H,28,31)(H,29,30)
InChIKeyCGMXPVVBQFLNLX-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.68
Rot. Bonds7

About 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103841394) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103841394
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)F)c1
InChIInChI=1S/C25H21F2NO4/c26-24(27)16-7-5-6-15(12-16)22(13-23(29)30)28-25(31)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,24H,13-14H2,(H,28,31)(H,29,30)
InChIKeyCGMXPVVBQFLNLX-UHFFFAOYSA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
2-[3-(difluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103841374
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-hydroxyphenyl)propanoate
CID 7023348
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3R)-3-(3-chloro-4-methoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103690038
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103841394) is 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is CGMXPVVBQFLNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-24(27)16-7-5-6-15(12-16)22(13-23(29)30)28-25(31)32-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,24H,13-14H2,(H,28,31)(H,29,30).
What are the key properties of 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 437.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103841394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).