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

C22H27BrN2O3 — CID 158991353

IUPACmethyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C22H27BrN2O3/c1-14(2)18(12-21(26)28-3)22(27)25-10-4-5-20(25)19-11-16(13-24-19)15-6-8-17(23)9-7-15/h6-9,13-14,18,20H,4-5,10-12H2,1-3H3/t18-,20-/m0/s1
InChIKeyPVUMGDRMDFJKKU-ICSRJNTNSA-N
MW447.37 g/mol
LogP4.46
Rot. Bonds6

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

methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158991353) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID158991353
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Namemethyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C22H27BrN2O3/c1-14(2)18(12-21(26)28-3)22(27)25-10-4-5-20(25)19-11-16(13-24-19)15-6-8-17(23)9-7-15/h6-9,13-14,18,20H,4-5,10-12H2,1-3H3/t18-,20-/m0/s1
InChIKeyPVUMGDRMDFJKKU-ICSRJNTNSA-N
XLogP4.46
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
CID 158067087
methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159430410
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498851
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809119
tert-butyl (2S,5S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 147637177
Methyl 4-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 110661850
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 157057819
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157200430
methyl N-[(2S)-1-[(2S,5S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157658117
methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158548786
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
CID 158629155

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158991353) is methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[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]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is PVUMGDRMDFJKKU-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14(2)18(12-21(26)28-3)22(27)25-10-4-5-20(25)19-11-16(13-24-19)15-6-8-17(23)9-7-15/h6-9,13-14,18,20H,4-5,10-12H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 447.37 g/mol, XLogP of 4.46, 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]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158991353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).