methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate

C19H28N2O3 — CID 26328082

IUPACmethyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1C(C)C
InChIInChI=1S/C19H28N2O3/c1-13(2)21-12-16(11-17(21)19(23)24-4)20-18(22)10-9-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyQYJBIXIRYBIJQU-IRXDYDNUSA-N
MW332.44 g/mol
LogP2.07
Rot. Bonds6

About methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 26328082) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID26328082
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1C(C)C
InChIInChI=1S/C19H28N2O3/c1-13(2)21-12-16(11-17(21)19(23)24-4)20-18(22)10-9-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyQYJBIXIRYBIJQU-IRXDYDNUSA-N
XLogP2.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42498644
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
3-(4-methoxyphenyl)-N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7255066
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 18154917
N-(1-butanoylpiperidin-4-yl)-3-(4-methylphenyl)propanamide
CID 110819291
methyl (2S,4S)-4-[(2-phenylquinoline-4-carbonyl)amino]-1-propan-2-ylpyrrolidine-2-carboxylate
CID 26320912
methyl (2S,4S)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(3-phenylpropanoylamino)pyrrolidine-2-carboxylate
CID 141075521
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
methyl 4-[5-(4-methylphenyl)pentanoylamino]piperidine-1-carboxylate
CID 86866312
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate (CID 26328082) is methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)CCc2ccc(C)cc2)CN1C(C)C.
What is the InChIKey of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is QYJBIXIRYBIJQU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13(2)21-12-16(11-17(21)19(23)24-4)20-18(22)10-9-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[3-(4-methylphenyl)propanoylamino]-1-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 26328082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).