chloromethyl pyrrolidine-2-carboxylate

C6H10ClNO2 — CID 68787302

IUPACchloromethyl pyrrolidine-2-carboxylate
SMILESO=C(OCCl)C1CCCN1
InChIInChI=1S/C6H10ClNO2/c7-4-10-6(9)5-2-1-3-8-5/h5,8H,1-4H2
InChIKeyVNUUVLBETBGKIA-UHFFFAOYSA-N
MW163.60 g/mol
LogP0.48
Rot. Bonds2

About chloromethyl pyrrolidine-2-carboxylate

chloromethyl pyrrolidine-2-carboxylate (PubChem CID 68787302) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is chloromethyl pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namechloromethyl pyrrolidine-2-carboxylate
PubChem CID68787302
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Namechloromethyl pyrrolidine-2-carboxylate
SMILESO=C(OCCl)C1CCCN1
InChIInChI=1S/C6H10ClNO2/c7-4-10-6(9)5-2-1-3-8-5/h5,8H,1-4H2
InChIKeyVNUUVLBETBGKIA-UHFFFAOYSA-N
XLogP0.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
aminomethyl piperidine-2-carboxylate
CID 152636457
2-cyclobutylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202899
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154
cyclopropylmethyl (2S)-piperidine-2-carboxylate
CID 66262951
2-trimethylsilylethyl (2S)-pyrrolidine-2-carboxylate
CID 15338392
propyl piperidine-2-carboxylate
CID 43248024
oxan-4-ylmethyl pyrrolidine-2-carboxylate
CID 62383642
heptyl pyrrolidine-2-carboxylate
CID 14777077

Frequently Asked Questions

What is the IUPAC name of chloromethyl pyrrolidine-2-carboxylate?
The IUPAC name of chloromethyl pyrrolidine-2-carboxylate (CID 68787302) is chloromethyl pyrrolidine-2-carboxylate.
What is the SMILES notation for chloromethyl pyrrolidine-2-carboxylate?
The canonical SMILES for chloromethyl pyrrolidine-2-carboxylate is O=C(OCCl)C1CCCN1.
What is the InChIKey of chloromethyl pyrrolidine-2-carboxylate?
The InChIKey is VNUUVLBETBGKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c7-4-10-6(9)5-2-1-3-8-5/h5,8H,1-4H2.
What are the key properties of chloromethyl pyrrolidine-2-carboxylate?
chloromethyl pyrrolidine-2-carboxylate has a molecular weight of 163.60 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl pyrrolidine-2-carboxylate is sourced from PubChem (CID 68787302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).