benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate

C21H21BrN2O2 — CID 147846320

IUPACbenzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate
SMILESC[C@@H](C1=NC=C(c2ccc(Br)cc2)C1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H21BrN2O2/c1-15(24(2)21(25)26-14-16-6-4-3-5-7-16)20-12-18(13-23-20)17-8-10-19(22)11-9-17/h3-11,13,15H,12,14H2,1-2H3/t15-/m0/s1
InChIKeyHTYUGYWGXCWWMJ-HNNXBMFYSA-N
MW413.32 g/mol
LogP5.29
Rot. Bonds5

About benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate

benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate (PubChem CID 147846320) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate
PubChem CID147846320
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Namebenzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate
SMILESC[C@@H](C1=NC=C(c2ccc(Br)cc2)C1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H21BrN2O2/c1-15(24(2)21(25)26-14-16-6-4-3-5-7-16)20-12-18(13-23-20)17-8-10-19(22)11-9-17/h3-11,13,15H,12,14H2,1-2H3/t15-/m0/s1
InChIKeyHTYUGYWGXCWWMJ-HNNXBMFYSA-N
XLogP5.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.29
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 (2S,3S)-2-[(4-bromophenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 140788018
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 170774819
benzyl (5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170774881
benzyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 172088633
benzyl (2S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyiminopyrrolidine-1-carboxylate
CID 174216578
Benzyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 176289807
Benzyl 2-[2-(4-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
CID 138973539
benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate
CID 162405738
benzyl N-[1-(4-bromophenyl)-2-fluoroethyl]-N-methylcarbamate
CID 165922268
benzyl N-[2-(4-bromophenyl)ethyl]-N-methylcarbamate
CID 57842600

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate (CID 147846320) is benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate is C[C@@H](C1=NC=C(c2ccc(Br)cc2)C1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate?
The InChIKey is HTYUGYWGXCWWMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-15(24(2)21(25)26-14-16-6-4-3-5-7-16)20-12-18(13-23-20)17-8-10-19(22)11-9-17/h3-11,13,15H,12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate?
benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate has a molecular weight of 413.32 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 147846320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).