benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C31H25BrF2N2O2 — CID 58545552

IUPACbenzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1
InChIInChI=1S/C31H25BrF2N2O2/c32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19/h1-9,12,14,16,28H,10-11,13,15,17-18H2/t28-/m0/s1
InChIKeyURBYEMNEQUSLKS-NDEPHWFRSA-N
MW575.45 g/mol
LogP7.95
Rot. Bonds4

About benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 58545552) has the molecular formula C31H25BrF2N2O2 and a molecular weight of 575.45 g/mol. Its IUPAC name is benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID58545552
Molecular FormulaC31H25BrF2N2O2
Molecular Weight575.45 g/mol
Exact Mass574.11
IUPAC Namebenzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1
InChIInChI=1S/C31H25BrF2N2O2/c32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19/h1-9,12,14,16,28H,10-11,13,15,17-18H2/t28-/m0/s1
InChIKeyURBYEMNEQUSLKS-NDEPHWFRSA-N
XLogP7.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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 (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 158753176
benzyl (6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 157536788
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 159775969

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 58545552) is benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is O=C(OCc1ccccc1)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)C1.
What is the InChIKey of benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is URBYEMNEQUSLKS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H25BrF2N2O2/c32-22-7-9-24-23-8-6-20(12-25(23)31(33,34)26(24)14-22)21-13-27(35-16-21)28-15-30(10-11-30)18-36(28)29(37)38-17-19-4-2-1-3-5-19/h1-9,12,14,16,28H,10-11,13,15,17-18H2/t28-/m0/s1.
What are the key properties of benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 575.45 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 58545552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).