2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide

C19H25BrN2O2 — CID 46903027

IUPAC2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1C(=O)N(C2CCCCC2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O2/c1-21-18(23)11-16-17(13-7-9-14(20)10-8-13)12-22(19(16)24)15-5-3-2-4-6-15/h7-10,15-17H,2-6,11-12H2,1H3,(H,21,23)/t16-,17-/m1/s1
InChIKeyINGGKGHCTMVTMI-IAGOWNOFSA-N
MW393.33 g/mol
LogP3.46
Rot. Bonds4

About 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide

2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide (PubChem CID 46903027) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
PubChem CID46903027
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1C(=O)N(C2CCCCC2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H25BrN2O2/c1-21-18(23)11-16-17(13-7-9-14(20)10-8-13)12-22(19(16)24)15-5-3-2-4-6-15/h7-10,15-17H,2-6,11-12H2,1H3,(H,21,23)/t16-,17-/m1/s1
InChIKeyINGGKGHCTMVTMI-IAGOWNOFSA-N
XLogP3.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide (CID 46903027) is 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@H]1C(=O)N(C2CCCCC2)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is INGGKGHCTMVTMI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25BrN2O2/c1-21-18(23)11-16-17(13-7-9-14(20)10-8-13)12-22(19(16)24)15-5-3-2-4-6-15/h7-10,15-17H,2-6,11-12H2,1H3,(H,21,23)/t16-,17-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide?
2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 393.33 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(4-bromophenyl)-1-cyclohexyl-2-oxopyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 46903027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).