N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide

C11H19ClN2O2 — CID 96887284

IUPACN-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@H]1CCN(C(=O)CCl)C1)C(C)=O
InChIInChI=1S/C11H19ClN2O2/c1-3-13(9(2)15)7-10-4-5-14(8-10)11(16)6-12/h10H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyGPRFRWSEJDFRRH-SNVBAGLBSA-N
MW246.74 g/mol
LogP0.94
Rot. Bonds4

About N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide

N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide (PubChem CID 96887284) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide
PubChem CID96887284
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC NameN-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide
SMILESCCN(C[C@H]1CCN(C(=O)CCl)C1)C(C)=O
InChIInChI=1S/C11H19ClN2O2/c1-3-13(9(2)15)7-10-4-5-14(8-10)11(16)6-12/h10H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyGPRFRWSEJDFRRH-SNVBAGLBSA-N
XLogP0.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylacetamide
CID 96554531
2-chloro-1-[3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 66567923
N-[1-(2-chloroacetyl)pyrrolidin-3-yl]-N-cyclopropylacetamide
CID 66567496
N-ethyl-N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]acetamide
CID 66567340
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
CID 121200994
N-[[(2S)-1-(2-chloroacetyl)piperidin-2-yl]methyl]-N-ethylacetamide
CID 96887291
N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-ethylacetamide
CID 96554442
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 111540756
2-chloro-1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 121201391
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 90392056
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide?
The IUPAC name of N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide (CID 96887284) is N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide.
What is the SMILES notation for N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide?
The canonical SMILES for N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide is CCN(C[C@H]1CCN(C(=O)CCl)C1)C(C)=O.
What is the InChIKey of N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide?
The InChIKey is GPRFRWSEJDFRRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-3-13(9(2)15)7-10-4-5-14(8-10)11(16)6-12/h10H,3-8H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide?
N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide has a molecular weight of 246.74 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-ethylacetamide is sourced from PubChem (CID 96887284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).