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

C23H29FN2O3 — CID 159430410

IUPACmethyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C23H29FN2O3/c1-14(2)19(11-22(27)29-4)23(28)26-13-18(24)10-21(26)20-9-17(12-25-20)16-7-5-15(3)6-8-16/h5-8,12,14,18-19,21H,9-11,13H2,1-4H3/t18-,19-,21-/m0/s1
InChIKeyPVGRIPVUNHYKFD-ZJOUEHCJSA-N
MW400.49 g/mol
LogP3.95
Rot. Bonds6

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

methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159430410) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID159430410
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Namemethyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(C)cc2)C1)C(C)C
InChIInChI=1S/C23H29FN2O3/c1-14(2)19(11-22(27)29-4)23(28)26-13-18(24)10-21(26)20-9-17(12-25-20)16-7-5-15(3)6-8-16/h5-8,12,14,18-19,21H,9-11,13H2,1-4H3/t18-,19-,21-/m0/s1
InChIKeyPVGRIPVUNHYKFD-ZJOUEHCJSA-N
XLogP3.95
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158991353
methyl (3S)-4-methyl-3-[(2S)-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 159430409
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,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159430410) is methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C1=NC=C(c2ccc(C)cc2)C1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is PVGRIPVUNHYKFD-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-14(2)19(11-22(27)29-4)23(28)26-13-18(24)10-21(26)20-9-17(12-25-20)16-7-5-15(3)6-8-16/h5-8,12,14,18-19,21H,9-11,13H2,1-4H3/t18-,19-,21-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 400.49 g/mol, XLogP of 3.95, 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,4S)-4-fluoro-2-[4-(4-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159430410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).