methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate

C7H10ClNO3 — CID 10583885

IUPACmethyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1CCl
InChIInChI=1S/C7H10ClNO3/c1-12-7(11)5-2-3-6(10)9(5)4-8/h5H,2-4H2,1H3
InChIKeyJOOVICHKEIQGTD-UHFFFAOYSA-N
MW191.61 g/mol
LogP0.35
Rot. Bonds2

About methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate

methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 10583885) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID10583885
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Namemethyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1CCl
InChIInChI=1S/C7H10ClNO3/c1-12-7(11)5-2-3-6(10)9(5)4-8/h5H,2-4H2,1H3
InChIKeyJOOVICHKEIQGTD-UHFFFAOYSA-N
XLogP0.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
CID 158958204
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
methyl (2R)-5-oxo-1-propan-2-ylpyrrolidine-2-carboxylate
CID 124604356
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl 1-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-5-oxopyrrolidine-2-carboxylate
CID 14254900
methyl 5-oxo-1-(piperidin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 121208947
methyl (2S)-5-oxo-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 129495138
methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 102351523
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350
methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588

Frequently Asked Questions

What is the IUPAC name of methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate (CID 10583885) is methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1CCl.
What is the InChIKey of methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JOOVICHKEIQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3/c1-12-7(11)5-2-3-6(10)9(5)4-8/h5H,2-4H2,1H3.
What are the key properties of methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate?
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 191.61 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10583885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).