pyrrolidin-2-ylmethyl carbonochloridate

C6H10ClNO2 — CID 175149666

IUPACpyrrolidin-2-ylmethyl carbonochloridate
SMILESO=C(Cl)OCC1CCCN1
InChIInChI=1S/C6H10ClNO2/c7-6(9)10-4-5-2-1-3-8-5/h5,8H,1-4H2
InChIKeyYKELNJXCJUTHHQ-UHFFFAOYSA-N
MW163.60 g/mol
LogP1.11
Rot. Bonds2

About pyrrolidin-2-ylmethyl carbonochloridate

pyrrolidin-2-ylmethyl carbonochloridate (PubChem CID 175149666) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is pyrrolidin-2-ylmethyl carbonochloridate.

Molecular Properties

Compound Namepyrrolidin-2-ylmethyl carbonochloridate
PubChem CID175149666
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Namepyrrolidin-2-ylmethyl carbonochloridate
SMILESO=C(Cl)OCC1CCCN1
InChIInChI=1S/C6H10ClNO2/c7-6(9)10-4-5-2-1-3-8-5/h5,8H,1-4H2
InChIKeyYKELNJXCJUTHHQ-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;[(2R)-pyrrolidin-2-yl]methyl carbonochloridate
CID 175149663
[(2S)-pyrrolidin-2-yl]methyl carbamate;hydrochloride
CID 139649266
pyrrolidin-2-ylmethyl 2-methylpropanoate
CID 20612613
[(2S)-pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 90890613
ethyl pyrrolidin-2-ylmethyl carbonate
CID 79337609
pyrrolidin-2-ylmethyl azepane-1-carboxylate
CID 79337608
[(2R)-pyrrolidin-2-yl]methyl N-cyclohexylcarbamate
CID 97048112
[(2S)-pyrrolidin-2-yl]methoxysilane
CID 123846708
O-(pyrrolidin-2-ylmethyl)hydroxylamine
CID 52910992
2,2-difluoro-3-pyrrolidin-2-ylpropanoyl chloride
CID 105451153
ethyl 2-(pyrrolidin-2-ylmethoxy)acetate
CID 106939447
2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 20765506

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-2-ylmethyl carbonochloridate?
The IUPAC name of pyrrolidin-2-ylmethyl carbonochloridate (CID 175149666) is pyrrolidin-2-ylmethyl carbonochloridate.
What is the SMILES notation for pyrrolidin-2-ylmethyl carbonochloridate?
The canonical SMILES for pyrrolidin-2-ylmethyl carbonochloridate is O=C(Cl)OCC1CCCN1.
What is the InChIKey of pyrrolidin-2-ylmethyl carbonochloridate?
The InChIKey is YKELNJXCJUTHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c7-6(9)10-4-5-2-1-3-8-5/h5,8H,1-4H2.
What are the key properties of pyrrolidin-2-ylmethyl carbonochloridate?
pyrrolidin-2-ylmethyl carbonochloridate has a molecular weight of 163.60 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-2-ylmethyl carbonochloridate is sourced from PubChem (CID 175149666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).