5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid

C22H21NO5 — CID 170913581

IUPAC5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESO=C(NC12COCC(C(=O)O)(C1)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21NO5/c24-19(25)21-10-22(11-21,13-27-12-21)23-20(26)28-9-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,23,26)(H,24,25)
InChIKeyRPZQFELWMKQWLK-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.16
Rot. Bonds4

About 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid

5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid (PubChem CID 170913581) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
PubChem CID170913581
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid
SMILESO=C(NC12COCC(C(=O)O)(C1)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21NO5/c24-19(25)21-10-22(11-21,13-27-12-21)23-20(26)28-9-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,23,26)(H,24,25)
InChIKeyRPZQFELWMKQWLK-UHFFFAOYSA-N
XLogP3.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(hydroxymethyl)oxolan-3-yl]carbamate
CID 130950344
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydroindene-1-carboxylic acid
CID 1268153
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-difluorocyclopentane-1-carboxylic acid
CID 171397176
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
8-(9H-fluoren-9-ylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 1268221
trans-(1R,2S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 23397419
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
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066

Frequently Asked Questions

What is the IUPAC name of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid?
The IUPAC name of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid (CID 170913581) is 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid.
What is the SMILES notation for 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid?
The canonical SMILES for 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid is O=C(NC12COCC(C(=O)O)(C1)C2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid?
The InChIKey is RPZQFELWMKQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-19(25)21-10-22(11-21,13-27-12-21)23-20(26)28-9-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,23,26)(H,24,25).
What are the key properties of 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid?
5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxabicyclo[3.1.1]heptane-1-carboxylic acid is sourced from PubChem (CID 170913581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).