methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate

C12H21NO3 — CID 117022904

IUPACmethyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
SMILESCCC(C)N1C(=O)CC(C(=O)OC)C1(C)C
InChIInChI=1S/C12H21NO3/c1-6-8(2)13-10(14)7-9(11(15)16-5)12(13,3)4/h8-9H,6-7H2,1-5H3
InChIKeyIOKRYHDPDMJUQS-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds3

About methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate

methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 117022904) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
PubChem CID117022904
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
SMILESCCC(C)N1C(=O)CC(C(=O)OC)C1(C)C
InChIInChI=1S/C12H21NO3/c1-6-8(2)13-10(14)7-9(11(15)16-5)12(13,3)4/h8-9H,6-7H2,1-5H3
InChIKeyIOKRYHDPDMJUQS-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Hexyl-4-methoxycarbonyl-2-pyrrolidone
CID 3054633
Methyl 5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylate
CID 20372066
Ethyl 1-tert-butyl-5-oxopyrrolidine-3-carboxylate
CID 23592776
methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58226614
methyl (3S)-3-[(2S,4R)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58226686
Methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate
CID 158712544
Methyl 1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxylate
CID 10932786
Methyl 1-butyl-5-oxopyrrolidine-3-carboxylate
CID 50874105
Methyl 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylate
CID 117022896
methyl (3S)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate
CID 100704915
methyl (3S)-3-fluoro-1-[(3R)-3-methylpentanoyl]pyrrolidine-3-carboxylate
CID 100704923
methyl (3R)-3-fluoro-1-[(3S)-3-methylpentanoyl]pyrrolidine-3-carboxylate
CID 100704934

Frequently Asked Questions

What is the IUPAC name of methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate (CID 117022904) is methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate is CCC(C)N1C(=O)CC(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is IOKRYHDPDMJUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-8(2)13-10(14)7-9(11(15)16-5)12(13,3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate?
methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butan-2-yl-2,2-dimethyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 117022904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).