2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid

C25H23NO5 — CID 167718170

IUPAC2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H23NO5/c1-16(24(27)28)31-18-12-10-17(11-13-18)14-26-25(29)30-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyHRCLRFWWRFAGTK-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.58
Rot. Bonds7

About 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid

2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid (PubChem CID 167718170) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
PubChem CID167718170
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H23NO5/c1-16(24(27)28)31-18-12-10-17(11-13-18)14-26-25(29)30-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,26,29)(H,27,28)
InChIKeyHRCLRFWWRFAGTK-UHFFFAOYSA-N
XLogP4.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
benzylcarbamoyl 9H-fluoren-9-ylmethyl carbonate
CID 164606401
methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
CID 102121065
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[4-(methylaminomethyl)phenyl]propyl]carbamate
CID 170834215
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid (CID 167718170) is 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid is CC(Oc1ccc(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid?
The InChIKey is HRCLRFWWRFAGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16(24(27)28)31-18-12-10-17(11-13-18)14-26-25(29)30-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid?
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 167718170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).