tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27FN2O3 — CID 163980516

IUPACtert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1
InChIInChI=1S/C23H27FN2O3/c1-23(2,3)29-22(28)26-9-5-7-14(12-26)19-18(24)11-17(21(25)27)16-10-13-6-4-8-15(13)20(16)19/h7,11H,4-6,8-10,12H2,1-3H3,(H2,25,27)
InChIKeyXDHHUGOAAURKOM-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 163980516) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID163980516
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1
InChIInChI=1S/C23H27FN2O3/c1-23(2,3)29-22(28)26-9-5-7-14(12-26)19-18(24)11-17(21(25)27)16-10-13-6-4-8-15(13)20(16)19/h7,11H,4-6,8-10,12H2,1-3H3,(H2,25,27)
InChIKeyXDHHUGOAAURKOM-UHFFFAOYSA-N
XLogP4.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 163980516) is tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2c(F)cc(C(N)=O)c3c2C2=C(CCC2)C3)C1.
What is the InChIKey of tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XDHHUGOAAURKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-23(2,3)29-22(28)26-9-5-7-14(12-26)19-18(24)11-17(21(25)27)16-10-13-6-4-8-15(13)20(16)19/h7,11H,4-6,8-10,12H2,1-3H3,(H2,25,27).
What are the key properties of tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-carbamoyl-7-fluoro-1,2,3,4-tetrahydrocyclopenta[a]inden-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 163980516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).