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

C23H30N2O3 — CID 159430409

IUPACmethyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C23H30N2O3/c1-15(2)19(13-22(26)28-4)23(27)25-11-5-6-21(25)20-12-18(14-24-20)17-9-7-16(3)8-10-17/h7-10,14-15,19,21H,5-6,11-13H2,1-4H3/t19-,21-/m0/s1
InChIKeyXRJDXHUSLLICKY-FPOVZHCZSA-N
MW382.50 g/mol
LogP4.01
Rot. Bonds6

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

methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 159430409) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
PubChem CID159430409
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C23H30N2O3/c1-15(2)19(13-22(26)28-4)23(27)25-11-5-6-21(25)20-12-18(14-24-20)17-9-7-16(3)8-10-17/h7-10,14-15,19,21H,5-6,11-13H2,1-4H3/t19-,21-/m0/s1
InChIKeyXRJDXHUSLLICKY-FPOVZHCZSA-N
XLogP4.01
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 159430410
methyl 2-[3-methyl-5-oxo-1-(3-phenylpropyl)-4H-pyrazol-4-yl]acetate
CID 63265878
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclobutane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 157109277
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 158271413
methyl (3S)-3-[(2S)-2-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158483445
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 158496805
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidine-1-carbonyl]pentanoate
CID 158629156
methyl (3R)-3-methyl-4-oxo-4-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]piperidin-1-yl]butanoate
CID 158646780
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(7-methylspiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 158888568
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158991353
(2S)-2,3-dimethyl-1-[(2S)-2-[4-(4-prop-1-ynylphenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 161056903
methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-(6-methyl-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 161151828

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 159430409) is methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.
What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C)cc2)C1)C(C)C.
What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
The InChIKey is XRJDXHUSLLICKY-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)19(13-22(26)28-4)23(27)25-11-5-6-21(25)20-12-18(14-24-20)17-9-7-16(3)8-10-17/h7-10,14-15,19,21H,5-6,11-13H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?
methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 382.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 159430409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).