methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate

C21H25BrN2O3 — CID 158646778

IUPACmethyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H25BrN2O3/c1-14(11-20(25)27-2)21(26)24-10-4-3-5-19(24)18-12-16(13-23-18)15-6-8-17(22)9-7-15/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t14-,19+/m1/s1
InChIKeyGLFQNMOCDXXKCB-KUHUBIRLSA-N
MW433.35 g/mol
LogP4.22
Rot. Bonds5

About methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate

methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 158646778) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
PubChem CID158646778
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Namemethyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](C)C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C21H25BrN2O3/c1-14(11-20(25)27-2)21(26)24-10-4-3-5-19(24)18-12-16(13-23-18)15-6-8-17(22)9-7-15/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t14-,19+/m1/s1
InChIKeyGLFQNMOCDXXKCB-KUHUBIRLSA-N
XLogP4.22
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate
CID 158524488
methyl (6S,8aS)-6-[N-[(E)-2-(4-bromophenyl)prop-1-enyl]-C-methylcarbonimidoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 126543161
Methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 110661850
tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate
CID 157211450
(3S)-1-[[4-(4-bromophenyl)-3H-pyrrol-2-yl]methyl]-3-methylpiperidin-2-one
CID 157595028
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
CID 158629155
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158991353
methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate
CID 161050025
methyl 3-[2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 161826991

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate (CID 158646778) is methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@@H](C)C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
The InChIKey is GLFQNMOCDXXKCB-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-14(11-20(25)27-2)21(26)24-10-4-3-5-19(24)18-12-16(13-23-18)15-6-8-17(22)9-7-15/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate?
methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 433.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 158646778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).