[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate

C9H15NO4 — CID 66768852

IUPAC[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
SMILESCC(C)CN1CC(OC(=O)O)CC1=O
InChIInChI=1S/C9H15NO4/c1-6(2)4-10-5-7(3-8(10)11)14-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyMWTWBJVNWIRBLP-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.94
Rot. Bonds3

About [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate

[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate (PubChem CID 66768852) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
PubChem CID66768852
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
SMILESCC(C)CN1CC(OC(=O)O)CC1=O
InChIInChI=1S/C9H15NO4/c1-6(2)4-10-5-7(3-8(10)11)14-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyMWTWBJVNWIRBLP-UHFFFAOYSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 9899129
tert-butyl (4S)-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 26119154
2-Pyrrolidinone, 1-acetyl-4-(acetyloxy)-, (+-)-
CID 13202145
tert-butyl (4R)-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 11264125
3,3-Difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid
CID 130297610
2-(4-Hydroxypyrrolidin-2-on-1-yl)-ethyl acetate
CID 15224821
4-(2-Oxopyrrolidin-1-yl)butan-2-yl hydrogen carbonate
CID 20401499
2-(4-Acetyloxy-2-oxopyrrolidin-1-yl)ethyl acetate
CID 22761667
(1-Methyl-5-oxopyrrolidin-3-yl) hydrogen carbonate
CID 66768964
Methyl (1-methyl-5-oxopyrrolidin-3-yl) carbonate
CID 66801634
(1-Butyl-5-oxopyrrolidin-3-yl) methyl carbonate
CID 66801750
(1-Methyl-5-oxopyrrolidin-3-yl) 2-methylpropyl carbonate
CID 66801892

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate (CID 66768852) is [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate is CC(C)CN1CC(OC(=O)O)CC1=O.
What is the InChIKey of [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
The InChIKey is MWTWBJVNWIRBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(2)4-10-5-7(3-8(10)11)14-9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate?
[1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate has a molecular weight of 201.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 66768852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).