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

C38H31Br3N2O3 — CID 159775968

IUPACbenzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone
SMILESO=C(CBr)c1ccc2cc(Br)ccc2c1.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C26H23BrN2O2.C12H8Br2O/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;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-3,5-6,8-11,13-14,16,25H,4,7,12,15,17H2;1-6H,7H2/t25-;/m0./s1
InChIKeyNGSYAJSVLHNWAQ-UQIIZPHYSA-N
MW803.39 g/mol
LogP10.77
Rot. Bonds6

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

benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone (PubChem CID 159775968) has the molecular formula C38H31Br3N2O3 and a molecular weight of 803.39 g/mol. Its IUPAC name is benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone
PubChem CID159775968
Molecular FormulaC38H31Br3N2O3
Molecular Weight803.39 g/mol
Exact Mass799.99
IUPAC Namebenzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone
SMILESO=C(CBr)c1ccc2cc(Br)ccc2c1.O=C(OCc1ccccc1)N1CCC[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C26H23BrN2O2.C12H8Br2O/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;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-3,5-6,8-11,13-14,16,25H,4,7,12,15,17H2;1-6H,7H2/t25-;/m0./s1
InChIKeyNGSYAJSVLHNWAQ-UQIIZPHYSA-N
XLogP10.77
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.39
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157109610
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
2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;tert-butyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;methane
CID 161291533
benzyl 2-[6-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-1H-naphthalen-2-yl]pyrrolidine-1-carboxylate
CID 158939474
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 (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone?
The IUPAC name of 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) is benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone.
What is the SMILES notation for benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone?
The canonical SMILES for benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone is O=C(CBr)c1ccc2cc(Br)ccc2c1.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;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone?
The InChIKey is NGSYAJSVLHNWAQ-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H23BrN2O2.C12H8Br2O/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;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10/h1-3,5-6,8-11,13-14,16,25H,4,7,12,15,17H2;1-6H,7H2/t25-;/m0./s1.
What are the key properties of benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone?
benzyl (2S)-2-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone has a molecular weight of 803.39 g/mol, XLogP of 10.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone is sourced from PubChem (CID 159775968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).