tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate

C16H27ClN2O3 — CID 168506872

IUPACtert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CC(CCl)CC2=O)CC1
InChIInChI=1S/C16H27ClN2O3/c1-15(2,3)22-14(21)18-7-5-16(4,6-8-18)19-11-12(10-17)9-13(19)20/h12H,5-11H2,1-4H3
InChIKeyFPQBVVXALJGOLA-UHFFFAOYSA-N
MW330.86 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 168506872) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID168506872
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Nametert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CC(CCl)CC2=O)CC1
InChIInChI=1S/C16H27ClN2O3/c1-15(2,3)22-14(21)18-7-5-16(4,6-8-18)19-11-12(10-17)9-13(19)20/h12H,5-11H2,1-4H3
InChIKeyFPQBVVXALJGOLA-UHFFFAOYSA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 52.86
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

4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 168661891
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-methylazetidine-1-carboxylate
CID 168666213
tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168506428
tert-butyl 4-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168687195
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 168506881
tert-butyl 4-hydroxy-4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168701776
tert-butyl 4-methyl-4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidine-1-carboxylate
CID 66852827
tert-butyl 4-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 168683869
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl (3S)-3-(hydroxymethyl)-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 97312173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 168506872) is tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CC(CCl)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is FPQBVVXALJGOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O3/c1-15(2,3)22-14(21)18-7-5-16(4,6-8-18)19-11-12(10-17)9-13(19)20/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 330.86 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 168506872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).