benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C26H23BrN2O2 — CID 159775969

IUPACbenzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C26H23BrN2O2/c27-23-11-10-19-13-20(8-9-21(19)14-23)22-15-24(28-16-22)25-7-4-12-29(25)26(30)31-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,16,25H,4,7,12,15,17H2/t25-/m0/s1
InChIKeySOOAZMAIIKBVCD-VWLOTQADSA-N
MW475.39 g/mol
LogP6.59
Rot. Bonds4

About benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 159775969) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID159775969
Molecular FormulaC26H23BrN2O2
Molecular Weight475.39 g/mol
Exact Mass474.09
IUPAC Namebenzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C26H23BrN2O2/c27-23-11-10-19-13-20(8-9-21(19)14-23)22-15-24(28-16-22)25-7-4-12-29(25)26(30)31-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,16,25H,4,7,12,15,17H2/t25-/m0/s1
InChIKeySOOAZMAIIKBVCD-VWLOTQADSA-N
XLogP6.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 58490866
benzyl (6S)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 58545552
(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate
CID 58444341
benzyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490592
benzyl (2R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490735
tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58545560
benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate
CID 147846320
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone
CID 159775968
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;methane
CID 160616700
(10-bromo-1-methylanthracen-9-yl)methyl N,N-diethylcarbamate
CID 164028690
CID 157175310
CID 157175310
benzyl (6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 157536788

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 159775969) is benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1.
What is the InChIKey of benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SOOAZMAIIKBVCD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c27-23-11-10-19-13-20(8-9-21(19)14-23)22-15-24(28-16-22)25-7-4-12-29(25)26(30)31-17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,16,25H,4,7,12,15,17H2/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 475.39 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159775969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).