N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide

C18H25BrN2O2S — CID 46902768

IUPACN-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESCCCCN1C[C@H](CSC)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H25BrN2O2S/c1-3-4-9-21-11-13(12-24-2)16(18(21)23)10-17(22)20-15-7-5-14(19)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyXRQZFAYRQQGPFB-CZUORRHYSA-N
MW413.38 g/mol
LogP4.02
Rot. Bonds8

About N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide (PubChem CID 46902768) has the molecular formula C18H25BrN2O2S and a molecular weight of 413.38 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
PubChem CID46902768
Molecular FormulaC18H25BrN2O2S
Molecular Weight413.38 g/mol
Exact Mass412.08
IUPAC NameN-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
SMILESCCCCN1C[C@H](CSC)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H25BrN2O2S/c1-3-4-9-21-11-13(12-24-2)16(18(21)23)10-17(22)20-15-7-5-14(19)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
InChIKeyXRQZFAYRQQGPFB-CZUORRHYSA-N
XLogP4.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide (CID 46902768) is N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide is CCCCN1C[C@H](CSC)[C@@H](CC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
The InChIKey is XRQZFAYRQQGPFB-CZUORRHYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S/c1-3-4-9-21-11-13(12-24-2)16(18(21)23)10-17(22)20-15-7-5-14(19)6-8-15/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,22)/t13-,16-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide has a molecular weight of 413.38 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46902768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).