2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

C21H21F2NO5 — CID 172529362

IUPAC2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESO=C(O)CN(CCCOC(F)F)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H21F2NO5/c22-20(23)28-11-5-10-24(12-19(25)26)21(27)29-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18,20H,5,10-13H2,(H,25,26)
InChIKeyKJRLPVQJMMNAHQ-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.95
Rot. Bonds9

About 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid

2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 172529362) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
PubChem CID172529362
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
SMILESO=C(O)CN(CCCOC(F)F)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H21F2NO5/c22-20(23)28-11-5-10-24(12-19(25)26)21(27)29-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18,20H,5,10-13H2,(H,25,26)
InChIKeyKJRLPVQJMMNAHQ-UHFFFAOYSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
2-[9H-fluoren-9-ylmethoxycarbonyl(2-phenylmethoxyethyl)amino]acetic acid
CID 101481949
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]acetic acid
CID 10836802
2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[2-(methylamino)ethoxy]ethyl]amino]acetic acid
CID 156691934
2-[9H-fluoren-9-ylmethoxycarbonyl(3-morpholin-4-ylpropyl)amino]acetic acid
CID 172529253
2-[9H-fluoren-9-ylmethoxycarbonyl(2-pyridin-4-ylethyl)amino]acetic acid
CID 171703087
2-[2-(3,4-difluorophenyl)ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 177277839
cyclohexanamine;2-[9H-fluoren-9-ylmethoxycarbonyl(2-methoxyethyl)amino]acetic acid
CID 171935119
2-[amino(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 173067102
2-[9H-fluoren-9-ylmethoxycarbonyl(2-naphthalen-2-ylethyl)amino]acetic acid
CID 172529758
2-[2-(4,4-difluoropiperidin-1-yl)ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 142490916
9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride
CID 121233598

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid (CID 172529362) is 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is O=C(O)CN(CCCOC(F)F)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is KJRLPVQJMMNAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c22-20(23)28-11-5-10-24(12-19(25)26)21(27)29-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-4,6-9,18,20H,5,10-13H2,(H,25,26).
What are the key properties of 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid?
2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 405.40 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 172529362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).