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

C20H19BrN2O — CID 99965257

IUPAC(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
SMILESCc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H19BrN2O/c1-15-2-6-19(7-3-15)23-12-13-24-20(23)16-10-11-22(14-16)18-8-4-17(21)5-9-18/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyMYVBSXCVWYYEBP-FQEVSTJZSA-N
MW383.29 g/mol
LogP5.08
Rot. Bonds3

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

(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine (PubChem CID 99965257) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
PubChem CID99965257
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC Name(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
SMILESCc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H19BrN2O/c1-15-2-6-19(7-3-15)23-12-13-24-20(23)16-10-11-22(14-16)18-8-4-17(21)5-9-18/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1
InChIKeyMYVBSXCVWYYEBP-FQEVSTJZSA-N
XLogP5.08
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 132661060
(2S)-3-(4-methylphenyl)-2-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 99965271
(2S)-2-[1-(4-ethoxyphenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965262
(2R)-2-[1-(2-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965276
(2R)-3-(4-fluorophenyl)-2-(1-phenylpyrrol-3-yl)-1,3-oxazolidine
CID 99965617
(2S)-3-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965648
(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99965807
(2R)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(furan-2-ylmethyl)-1,3-oxazolidine
CID 99965935
(2S)-3-(4-methoxyphenyl)-2-[1-(2-methylphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965476
2-[1-(4-fluorophenyl)pyrrol-3-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 132651849
(2S)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965415
(2R)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine?
The IUPAC name of (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine (CID 99965257) is (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine.
What is the SMILES notation for (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine?
The canonical SMILES for (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine is Cc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine?
The InChIKey is MYVBSXCVWYYEBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-15-2-6-19(7-3-15)23-12-13-24-20(23)16-10-11-22(14-16)18-8-4-17(21)5-9-18/h2-11,14,20H,12-13H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine?
(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine has a molecular weight of 383.29 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine is sourced from PubChem (CID 99965257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).