[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C17H20N2O6 — CID 8956283

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C17H20N2O6/c1-10-4-6-13(7-5-10)19-9-12(8-14(19)20)16(22)25-11(2)15(21)18-17(23)24-3/h4-7,11-12H,8-9H2,1-3H3,(H,18,21,23)/t11-,12+/m0/s1
InChIKeyBBSDYIKCGVUQDF-NWDGAFQWSA-N
MW348.36 g/mol
LogP1.16
Rot. Bonds4

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8956283) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8956283
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1
InChIInChI=1S/C17H20N2O6/c1-10-4-6-13(7-5-10)19-9-12(8-14(19)20)16(22)25-11(2)15(21)18-17(23)24-3/h4-7,11-12H,8-9H2,1-3H3,(H,18,21,23)/t11-,12+/m0/s1
InChIKeyBBSDYIKCGVUQDF-NWDGAFQWSA-N
XLogP1.16
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871293
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42971006
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956592
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577414
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577410
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956375
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871311
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871317
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871315

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8956283) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BBSDYIKCGVUQDF-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10-4-6-13(7-5-10)19-9-12(8-14(19)20)16(22)25-11(2)15(21)18-17(23)24-3/h4-7,11-12H,8-9H2,1-3H3,(H,18,21,23)/t11-,12+/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8956283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).