tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane

C27H27BrF4N2O2S — CID 157246755

IUPACtert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(Br)ccc2-3)C1.S
InChIInChI=1S/C27H25BrF4N2O2.H2S/c1-25(2,3)36-24(35)34-10-4-5-23(34)22-12-16(14-33-22)15-6-8-18-19-9-7-17(28)13-21(19)27(31,32)26(29,30)20(18)11-15;/h6-9,11,13-14,23H,4-5,10,12H2,1-3H3;1H2/t23-;/m0./s1
InChIKeyAVWDOXZRSNADBX-BQAIUKQQSA-N
MW599.49 g/mol
LogP8.01
Rot. Bonds2

About tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane

tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane (PubChem CID 157246755) has the molecular formula C27H27BrF4N2O2S and a molecular weight of 599.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
PubChem CID157246755
Molecular FormulaC27H27BrF4N2O2S
Molecular Weight599.49 g/mol
Exact Mass598.09
IUPAC Nametert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(Br)ccc2-3)C1.S
InChIInChI=1S/C27H25BrF4N2O2.H2S/c1-25(2,3)36-24(35)34-10-4-5-23(34)22-12-16(14-33-22)15-6-8-18-19-9-7-17(28)13-21(19)27(31,32)26(29,30)20(18)11-15;/h6-9,11,13-14,23H,4-5,10,12H2,1-3H3;1H2/t23-;/m0./s1
InChIKeyAVWDOXZRSNADBX-BQAIUKQQSA-N
XLogP8.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.49
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
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)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 152871818
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157246756
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-(7-bromo-6-fluoro-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976932
tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 58498856
tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58545560
tert-butyl (2S)-2-[4-(4-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157180055
tert-butyl (2S)-2-[4-(5-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157619215
tert-butyl 2-[4-(5-bromonaphthalen-1-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157926442
tert-butyl (2S)-2-[4-(7-bromo-9,10-dihydrophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158103717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
The IUPAC name of tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane (CID 157246755) is tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(Br)ccc2-3)C1.S.
What is the InChIKey of tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
The InChIKey is AVWDOXZRSNADBX-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H25BrF4N2O2.H2S/c1-25(2,3)36-24(35)34-10-4-5-23(34)22-12-16(14-33-22)15-6-8-18-19-9-7-17(28)13-21(19)27(31,32)26(29,30)20(18)11-15;/h6-9,11,13-14,23H,4-5,10,12H2,1-3H3;1H2/t23-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane?
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane has a molecular weight of 599.49 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 157246755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).