pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride

C7H13Cl2NO2 — CID 53409833

IUPACpyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride
SMILESCl.O=C(CCl)OCC1CCNC1
InChIInChI=1S/C7H12ClNO2.ClH/c8-3-7(10)11-5-6-1-2-9-4-6;/h6,9H,1-5H2;1H
InChIKeyGRTDCNBZMUNRGR-UHFFFAOYSA-N
MW214.09 g/mol
LogP0.80
Rot. Bonds3

About pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride

pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride (PubChem CID 53409833) has the molecular formula C7H13Cl2NO2 and a molecular weight of 214.09 g/mol. Its IUPAC name is pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride.

Molecular Properties

Compound Namepyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride
PubChem CID53409833
Molecular FormulaC7H13Cl2NO2
Molecular Weight214.09 g/mol
Exact Mass213.03
IUPAC Namepyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride
SMILESCl.O=C(CCl)OCC1CCNC1
InChIInChI=1S/C7H12ClNO2.ClH/c8-3-7(10)11-5-6-1-2-9-4-6;/h6,9H,1-5H2;1H
InChIKeyGRTDCNBZMUNRGR-UHFFFAOYSA-N
XLogP0.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.09
LogP ≤ 50.80
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

pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
CID 56829476
pyrrolidin-3-ylmethyl butanoate
CID 143112520
[(3R)-pyrrolidin-3-yl]methyl cyclopropanecarboxylate
CID 86319695
methyl pyrrolidin-3-ylmethyl carbonate
CID 79337934
pyrrolidin-3-ylmethyl pyridine-4-carboxylate;hydrochloride
CID 53409845
piperidin-3-ylmethyl 3-methylbutanoate
CID 56829531
2-pyrrolidin-3-ylacetic acid;hydrochloride
CID 42614151
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466
piperidin-3-ylmethyl cyclopropanecarboxylate
CID 56829549
ethyl 2-[[(3S)-pyrrolidin-3-yl]methylamino]acetate;dihydrochloride
CID 86598225
azetidin-3-ylmethyl propanoate
CID 89024963
acetyl 2-pyrrolidin-3-ylacetate
CID 57229182

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride?
The IUPAC name of pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride (CID 53409833) is pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride.
What is the SMILES notation for pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride?
The canonical SMILES for pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride is Cl.O=C(CCl)OCC1CCNC1.
What is the InChIKey of pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride?
The InChIKey is GRTDCNBZMUNRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2.ClH/c8-3-7(10)11-5-6-1-2-9-4-6;/h6,9H,1-5H2;1H.
What are the key properties of pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride?
pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride has a molecular weight of 214.09 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-ylmethyl 2-chloroacetate;hydrochloride is sourced from PubChem (CID 53409833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).