tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate

C22H32FN3O2 — CID 123876931

IUPACtert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate
SMILESCC1=c2cc[nH]c2=CC(F)=C(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H32FN3O2/c1-15-6-7-20(18(23)14-19-17(15)8-11-24-19)25(5)16-9-12-26(13-10-16)21(27)28-22(2,3)4/h8,11,14,16,24H,6-7,9-10,12-13H2,1-5H3
InChIKeyJTWXGKNAXIYSFQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 123876931) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate
PubChem CID123876931
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Nametert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate
SMILESCC1=c2cc[nH]c2=CC(F)=C(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H32FN3O2/c1-15-6-7-20(18(23)14-19-17(15)8-11-24-19)25(5)16-9-12-26(13-10-16)21(27)28-22(2,3)4/h8,11,14,16,24H,6-7,9-10,12-13H2,1-5H3
InChIKeyJTWXGKNAXIYSFQ-UHFFFAOYSA-N
XLogP3.27
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate (CID 123876931) is tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate is CC1=c2cc[nH]c2=CC(F)=C(N(C)C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is JTWXGKNAXIYSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-15-6-7-20(18(23)14-19-17(15)8-11-24-19)25(5)16-9-12-26(13-10-16)21(27)28-22(2,3)4/h8,11,14,16,24H,6-7,9-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123876931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).