(3R)-3-bromo-1-methylpyrrolidin-2-one

C5H8BrNO — CID 93477302

IUPAC(3R)-3-bromo-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@H](Br)C1=O
InChIInChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyNFFDSZJZQBYUKM-SCSAIBSYSA-N
MW178.03 g/mol
LogP0.61
Rot. Bonds

About (3R)-3-bromo-1-methylpyrrolidin-2-one

(3R)-3-bromo-1-methylpyrrolidin-2-one (PubChem CID 93477302) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is (3R)-3-bromo-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-bromo-1-methylpyrrolidin-2-one
PubChem CID93477302
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name(3R)-3-bromo-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@H](Br)C1=O
InChIInChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyNFFDSZJZQBYUKM-SCSAIBSYSA-N
XLogP0.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Bromoacetyl)pyrrolidine
CID 11106188
1-[4-[3-Bromopropyl(methyl)amino]but-2-ynyl]pyrrolidin-2-one
CID 13935688
1-(Bromomethyl)pyrrolidin-2-one
CID 13266828
3-Bromo-1-methylpyrrolidin-2-one
CID 11182954
1-(2-Bromoethyl)pyrrolidin-2-one
CID 14114199
3-Bromo-1-cyclopropylpyrrolidin-2-one
CID 10798210
3-Bromo-1-methoxypyrrolidin-2-one
CID 13900226
3-Bromo-1-ethylpyrrolidin-2-one
CID 13900227
2-Bromo-2-methyl-1-(pyrrolidin-1-yl)propan-1-one
CID 57634300
3-Bromo-1-tert-butylpyrrolidin-2-one
CID 63787867
3-Bromo-1-(propan-2-yl)pyrrolidin-2-one
CID 63788047
(5R)-5-(bromomethyl)-1-methylpyrrolidin-2-one
CID 69528327

Frequently Asked Questions

What is the IUPAC name of (3R)-3-bromo-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-bromo-1-methylpyrrolidin-2-one (CID 93477302) is (3R)-3-bromo-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-bromo-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-bromo-1-methylpyrrolidin-2-one is CN1CC[C@@H](Br)C1=O.
What is the InChIKey of (3R)-3-bromo-1-methylpyrrolidin-2-one?
The InChIKey is NFFDSZJZQBYUKM-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of (3R)-3-bromo-1-methylpyrrolidin-2-one?
(3R)-3-bromo-1-methylpyrrolidin-2-one has a molecular weight of 178.03 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-bromo-1-methylpyrrolidin-2-one is sourced from PubChem (CID 93477302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).