3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21F2NO5 — CID 165368999

IUPAC3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cccc(OC(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21F2NO5/c26-24(27)33-16-7-5-6-15(12-16)13-22(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)
InChIKeyRWXOWEOWNRXMIZ-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.82
Rot. Bonds8

About 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 165368999) has the molecular formula C25H21F2NO5 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID165368999
Molecular FormulaC25H21F2NO5
Molecular Weight453.44 g/mol
Exact Mass453.14
IUPAC Name3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cccc(OC(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21F2NO5/c26-24(27)33-16-7-5-6-15(12-16)13-22(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)
InChIKeyRWXOWEOWNRXMIZ-UHFFFAOYSA-N
XLogP4.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882081
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 170883054
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849
3-(6-bromonaphthalen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155896697

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 165368999) is 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cccc(OC(F)F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is RWXOWEOWNRXMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO5/c26-24(27)33-16-7-5-6-15(12-16)13-22(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-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 453.44 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 165368999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).