4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one

C13H23BrN2O2 — CID 168503140

IUPAC4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CCN2CC(CBr)CC2=O)C[C@H](C)O1
InChIInChI=1S/C13H23BrN2O2/c1-10-7-15(8-11(2)18-10)3-4-16-9-12(6-14)5-13(16)17/h10-12H,3-9H2,1-2H3/t10-,11+,12?
InChIKeySAQUSJUCHCBWNU-FOSCPWQOSA-N
MW319.24 g/mol
LogP1.34
Rot. Bonds4

About 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one

4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one (PubChem CID 168503140) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one
PubChem CID168503140
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(CCN2CC(CBr)CC2=O)C[C@H](C)O1
InChIInChI=1S/C13H23BrN2O2/c1-10-7-15(8-11(2)18-10)3-4-16-9-12(6-14)5-13(16)17/h10-12H,3-9H2,1-2H3/t10-,11+,12?
InChIKeySAQUSJUCHCBWNU-FOSCPWQOSA-N
XLogP1.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]ethanesulfonic acid
CID 168504951
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
4-(bromomethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168504854
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168504859
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
4-(bromomethyl)-1-(2,2-diethoxyethyl)pyrrolidin-2-one
CID 168503820
[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672934
4-(bromomethyl)-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 168504623
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
CID 168504939

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one (CID 168503140) is 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one is C[C@@H]1CN(CCN2CC(CBr)CC2=O)C[C@H](C)O1.
What is the InChIKey of 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one?
The InChIKey is SAQUSJUCHCBWNU-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-10-7-15(8-11(2)18-10)3-4-16-9-12(6-14)5-13(16)17/h10-12H,3-9H2,1-2H3/t10-,11+,12?.
What are the key properties of 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one has a molecular weight of 319.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168503140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).