(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C13H20BrNO5 — CID 168503167

IUPAC(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)O)N1CC(CBr)CC1=O
InChIInChI=1S/C13H20BrNO5/c1-13(2,3)20-11(17)5-9(12(18)19)15-7-8(6-14)4-10(15)16/h8-9H,4-7H2,1-3H3,(H,18,19)/t8?,9-/m0/s1
InChIKeyOFEYOWASSSNECJ-GKAPJAKFSA-N
MW350.21 g/mol
LogP1.41
Rot. Bonds5

About (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 168503167) has the molecular formula C13H20BrNO5 and a molecular weight of 350.21 g/mol. Its IUPAC name is (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID168503167
Molecular FormulaC13H20BrNO5
Molecular Weight350.21 g/mol
Exact Mass349.05
IUPAC Name(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C[C@@H](C(=O)O)N1CC(CBr)CC1=O
InChIInChI=1S/C13H20BrNO5/c1-13(2,3)20-11(17)5-9(12(18)19)15-7-8(6-14)4-10(15)16/h8-9H,4-7H2,1-3H3,(H,18,19)/t8?,9-/m0/s1
InChIKeyOFEYOWASSSNECJ-GKAPJAKFSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674669
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 168503185
(2S)-2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168704238
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
CID 22387022
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
(3S)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 168674692
tert-butyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]pentanoate
CID 168658834
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197
(2S)-5,5-dimethyl-2-[2-oxo-4-(phenylmethoxymethyl)pyrrolidin-1-yl]hexanoic acid
CID 66726130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 168503167) is (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C[C@@H](C(=O)O)N1CC(CBr)CC1=O.
What is the InChIKey of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is OFEYOWASSSNECJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H20BrNO5/c1-13(2,3)20-11(17)5-9(12(18)19)15-7-8(6-14)4-10(15)16/h8-9H,4-7H2,1-3H3,(H,18,19)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 350.21 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 168503167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).