tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate

C13H22ClNO3 — CID 58574825

IUPACtert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCC(=O)CCl
InChIInChI=1S/C13H22ClNO3/c1-13(2,3)18-12(17)15-8-4-5-10(15)6-7-11(16)9-14/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyHYXUFGYIJQIFLX-JTQLQIEISA-N
MW275.78 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate (PubChem CID 58574825) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
PubChem CID58574825
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Nametert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CCC(=O)CCl
InChIInChI=1S/C13H22ClNO3/c1-13(2,3)18-12(17)15-8-4-5-10(15)6-7-11(16)9-14/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyHYXUFGYIJQIFLX-JTQLQIEISA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl 2-[4-(methoxyamino)-3-oxobutyl]pyrrolidine-1-carboxylate;methanethiol
CID 177231285
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-(cyclohexylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244337
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate (CID 58574825) is tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CCC(=O)CCl.
What is the InChIKey of tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is HYXUFGYIJQIFLX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22ClNO3/c1-13(2,3)18-12(17)15-8-4-5-10(15)6-7-11(16)9-14/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 275.78 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-chloro-3-oxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58574825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).