tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C29H30F2N2O2 — CID 161246464

IUPACtert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCc1ccc2c(c1)C(F)(F)c1cc(C3=CN=C(C4CC5(CC5)CN4C(=O)OC(C)(C)C)C3)ccc1-2
InChIInChI=1S/C29H30F2N2O2/c1-17-5-7-20-21-8-6-18(12-23(21)29(30,31)22(20)11-17)19-13-24(32-15-19)25-14-28(9-10-28)16-33(25)26(34)35-27(2,3)4/h5-8,11-12,15,25H,9-10,13-14,16H2,1-4H3
InChIKeyZGSAJIPDVLSVDP-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.09
Rot. Bonds2

About tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 161246464) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID161246464
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Nametert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCc1ccc2c(c1)C(F)(F)c1cc(C3=CN=C(C4CC5(CC5)CN4C(=O)OC(C)(C)C)C3)ccc1-2
InChIInChI=1S/C29H30F2N2O2/c1-17-5-7-20-21-8-6-18(12-23(21)29(30,31)22(20)11-17)19-13-24(32-15-19)25-14-28(9-10-28)16-33(25)26(34)35-27(2,3)4/h5-8,11-12,15,25H,9-10,13-14,16H2,1-4H3
InChIKeyZGSAJIPDVLSVDP-UHFFFAOYSA-N
XLogP7.09
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-methyl-5-azaspiro[2.4]heptane
CID 146719464
tert-butyl 6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 148182436
tert-butyl (2S,4S)-4-fluoro-2-[4-[4-(6-methyl-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157256604
methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157723871
tert-butyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 158753176
tert-butyl (2S)-2-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181265
tert-butyl 2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181278
tert-butyl (2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181310
tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181312
tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397328
tert-butyl 2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161397329
tert-butyl 2-[4-[4-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 160499255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 161246464) is tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is Cc1ccc2c(c1)C(F)(F)c1cc(C3=CN=C(C4CC5(CC5)CN4C(=O)OC(C)(C)C)C3)ccc1-2.
What is the InChIKey of tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is ZGSAJIPDVLSVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-17-5-7-20-21-8-6-18(12-23(21)29(30,31)22(20)11-17)19-13-24(32-15-19)25-14-28(9-10-28)16-33(25)26(34)35-27(2,3)4/h5-8,11-12,15,25H,9-10,13-14,16H2,1-4H3.
What are the key properties of tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 161246464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).