methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate

C19H23N3O3 — CID 50984598

IUPACmethyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)c(-n3cccc3)c2)CN1C
InChIInChI=1S/C19H23N3O3/c1-13-6-7-14(10-16(13)22-8-4-5-9-22)18(23)20-15-11-17(19(24)25-3)21(2)12-15/h4-10,15,17H,11-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyRSELSFUQYYLNHD-RDJZCZTQSA-N
MW341.41 g/mol
LogP1.76
Rot. Bonds4

About methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 50984598) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID50984598
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)c(-n3cccc3)c2)CN1C
InChIInChI=1S/C19H23N3O3/c1-13-6-7-14(10-16(13)22-8-4-5-9-22)18(23)20-15-11-17(19(24)25-3)21(2)12-15/h4-10,15,17H,11-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
InChIKeyRSELSFUQYYLNHD-RDJZCZTQSA-N
XLogP1.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate (CID 50984598) is methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C)c(-n3cccc3)c2)CN1C.
What is the InChIKey of methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is RSELSFUQYYLNHD-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-6-7-14(10-16(13)22-8-4-5-9-22)18(23)20-15-11-17(19(24)25-3)21(2)12-15/h4-10,15,17H,11-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-methyl-4-[(4-methyl-3-pyrrol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50984598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).