methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate

C8H12N2O4 — CID 45089540

IUPACmethyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)N1
InChIInChI=1S/C8H12N2O4/c1-4(11)9-5-3-6(8(13)14-2)10-7(5)12/h5-6H,3H2,1-2H3,(H,9,11)(H,10,12)/t5-,6-/m0/s1
InChIKeyVLYRPVORJSMBSF-WDSKDSINSA-N
MW200.19 g/mol
LogP-1.45
Rot. Bonds2

About methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate

methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate (PubChem CID 45089540) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate
PubChem CID45089540
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)N1
InChIInChI=1S/C8H12N2O4/c1-4(11)9-5-3-6(8(13)14-2)10-7(5)12/h5-6H,3H2,1-2H3,(H,9,11)(H,10,12)/t5-,6-/m0/s1
InChIKeyVLYRPVORJSMBSF-WDSKDSINSA-N
XLogP-1.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-2-carboxylate
CID 70955726
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
methyl 2-acetamidocyclobutane-1-carboxylate
CID 163622472
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
methyl 4-[[(2R)-2-[(4R,5R,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetyl]amino]-5-oxopyrrolidine-2-carboxylate
CID 69060016
methyl (2S)-6-oxo-2,3-dihydro-1H-pyridine-2-carboxylate
CID 15233513
methyl 3-acetamidocyclopentane-1-carboxylate
CID 67383463
(2R,4R)-4-(methanesulfonamido)-5-oxopyrrolidine-2-carboxylic acid
CID 66985211
methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
CID 58780223
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate
CID 89386352

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate (CID 45089540) is methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)N1.
What is the InChIKey of methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate?
The InChIKey is VLYRPVORJSMBSF-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-4(11)9-5-3-6(8(13)14-2)10-7(5)12/h5-6H,3H2,1-2H3,(H,9,11)(H,10,12)/t5-,6-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetamido-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 45089540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).