methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate

C23H29BrN2O3 — CID 158629155

IUPACmethyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C23H29BrN2O3/c1-15(2)19(13-22(27)29-3)23(28)26-11-5-4-6-21(26)20-12-17(14-25-20)16-7-9-18(24)10-8-16/h7-10,14-15,19,21H,4-6,11-13H2,1-3H3/t19-,21-/m0/s1
InChIKeyHNJRSHYENYSIMD-FPOVZHCZSA-N
MW461.40 g/mol
LogP4.85
Rot. Bonds6

About methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158629155) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
PubChem CID158629155
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Namemethyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C23H29BrN2O3/c1-15(2)19(13-22(27)29-3)23(28)26-11-5-4-6-21(26)20-12-17(14-25-20)16-7-9-18(24)10-8-16/h7-10,14-15,19,21H,4-6,11-13H2,1-3H3/t19-,21-/m0/s1
InChIKeyHNJRSHYENYSIMD-FPOVZHCZSA-N
XLogP4.85
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.85
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
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 (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 158646778
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 (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate (CID 158629155) is methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is HNJRSHYENYSIMD-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-15(2)19(13-22(27)29-3)23(28)26-11-5-4-6-21(26)20-12-17(14-25-20)16-7-9-18(24)10-8-16/h7-10,14-15,19,21H,4-6,11-13H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 461.40 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158629155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).