ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

C14H16BrNO3S — CID 168669823

IUPACethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C14H16BrNO3S/c1-2-19-14(18)11-6-10(15)3-4-12(11)16-7-9(8-20)5-13(16)17/h3-4,6,9,20H,2,5,7-8H2,1H3
InChIKeyLDRGBDRBGNNYQR-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.91
Rot. Bonds4

About ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168669823) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168669823
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Nameethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cc(Br)ccc1N1CC(CS)CC1=O
InChIInChI=1S/C14H16BrNO3S/c1-2-19-14(18)11-6-10(15)3-4-12(11)16-7-9(8-20)5-13(16)17/h3-4,6,9,20H,2,5,7-8H2,1H3
InChIKeyLDRGBDRBGNNYQR-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684142
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
ethyl 5-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669843
ethyl 4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669830
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
CID 168669971

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (CID 168669823) is ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is CCOC(=O)c1cc(Br)ccc1N1CC(CS)CC1=O.
What is the InChIKey of ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is LDRGBDRBGNNYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-2-19-14(18)11-6-10(15)3-4-12(11)16-7-9(8-20)5-13(16)17/h3-4,6,9,20H,2,5,7-8H2,1H3.
What are the key properties of ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 358.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168669823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).