3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

C21H19F2NO4 — CID 155896175

IUPAC3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC(C(F)F)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H19F2NO4/c22-18(23)12-9-21(10-12,19(25)26)24-20(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,24,27)(H,25,26)
InChIKeyOMKPQTGFJONIRN-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.02
Rot. Bonds5

About 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid

3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 155896175) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
PubChem CID155896175
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC(C(F)F)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H19F2NO4/c22-18(23)12-9-21(10-12,19(25)26)24-20(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,24,27)(H,25,26)
InChIKeyOMKPQTGFJONIRN-UHFFFAOYSA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid (CID 155896175) is 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CC(C(F)F)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is OMKPQTGFJONIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c22-18(23)12-9-21(10-12,19(25)26)24-20(27)28-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,24,27)(H,25,26).
What are the key properties of 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid?
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155896175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).