tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate

C12H21NO3 — CID 13113449

IUPACtert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
SMILESCC(=O)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(14)8-10-6-5-7-13(10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKeyVXPCTIGKKLFXIH-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate (PubChem CID 13113449) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
PubChem CID13113449
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
SMILESCC(=O)CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(14)8-10-6-5-7-13(10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKeyVXPCTIGKKLFXIH-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
tert-butyl 2-(2-iodoprop-2-enyl)pyrrolidine-1-carboxylate
CID 13113462
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665
tert-butyl 2-[(1-aminocyclopropyl)methyl]pyrrolidine-1-carboxylate
CID 84702069
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate (CID 13113449) is tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate is CC(=O)CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate?
The InChIKey is VXPCTIGKKLFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)8-10-6-5-7-13(10)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 13113449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).