(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine

C21H21BrN2O — CID 99965807

IUPAC(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
SMILESCc1cccc(CN2CCO[C@@H]2c2ccn(-c3ccc(Br)cc3)c2)c1
InChIInChI=1S/C21H21BrN2O/c1-16-3-2-4-17(13-16)14-24-11-12-25-21(24)18-9-10-23(15-18)20-7-5-19(22)6-8-20/h2-10,13,15,21H,11-12,14H2,1H3/t21-/m1/s1
InChIKeyMIAGTBDDZPOUFI-OAQYLSRUSA-N
MW397.32 g/mol
LogP5.08
Rot. Bonds4

About (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine

(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine (PubChem CID 99965807) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
PubChem CID99965807
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
SMILESCc1cccc(CN2CCO[C@@H]2c2ccn(-c3ccc(Br)cc3)c2)c1
InChIInChI=1S/C21H21BrN2O/c1-16-3-2-4-17(13-16)14-24-11-12-25-21(24)18-9-10-23(15-18)20-7-5-19(22)6-8-20/h2-10,13,15,21H,11-12,14H2,1H3/t21-/m1/s1
InChIKeyMIAGTBDDZPOUFI-OAQYLSRUSA-N
XLogP5.08
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99965812
2-[1-(3-fluorophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132651767
(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(furan-2-ylmethyl)-1,3-oxazolidine
CID 99965935
2-[1-(3-chlorophenyl)pyrrol-3-yl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidine
CID 132653276
(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965257
2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132664377
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
(2S)-3-benzyl-2-[1-(2-fluorophenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965690
3-benzyl-2-[1-(2-fluorophenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 132650877
2-[1-(4-fluorophenyl)pyrrol-3-yl]-3-(furan-2-ylmethyl)-1,3-oxazolidine
CID 132650491
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132655336
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132653143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
The IUPAC name of (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine (CID 99965807) is (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine.
What is the SMILES notation for (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
The canonical SMILES for (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine is Cc1cccc(CN2CCO[C@@H]2c2ccn(-c3ccc(Br)cc3)c2)c1.
What is the InChIKey of (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
The InChIKey is MIAGTBDDZPOUFI-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21BrN2O/c1-16-3-2-4-17(13-16)14-24-11-12-25-21(24)18-9-10-23(15-18)20-7-5-19(22)6-8-20/h2-10,13,15,21H,11-12,14H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine?
(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine has a molecular weight of 397.32 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine is sourced from PubChem (CID 99965807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).