methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate

C8H13NO3 — CID 97292714

IUPACmethyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NCC1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)4-9-6(10)5(8)7(11)12-3/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1
InChIKeyMGHKZGVMYAFOPO-YFKPBYRVSA-N
MW171.20 g/mol
LogP-0.07
Rot. Bonds1

About methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate

methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 97292714) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
PubChem CID97292714
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NCC1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)4-9-6(10)5(8)7(11)12-3/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1
InChIKeyMGHKZGVMYAFOPO-YFKPBYRVSA-N
XLogP-0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 6,6-dimethyl-2,4-dioxopiperidine-3-carboxylate
CID 19898238
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4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
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tetramethyl (4Z)-10,13-dioxotricyclo[6.3.3.01,8]tetradec-4-ene-9,11,12,14-tetracarboxylate
CID 6005824
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
methyl 3,3-dimethylpyrrolidine-2-carboxylate
CID 75088961
methyl 5,5-dimethylpyrrolidine-2-carboxylate
CID 75088958
methyl (1R)-3-acetyl-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 7048833
methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 100996791
methyl (1R,2R,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 99961433
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
methyl (3R,4S)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 95986850

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate (CID 97292714) is methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NCC1(C)C.
What is the InChIKey of methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is MGHKZGVMYAFOPO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)4-9-6(10)5(8)7(11)12-3/h5H,4H2,1-3H3,(H,9,10)/t5-/m0/s1.
What are the key properties of methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate?
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 97292714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).